PubChemLite - Brn 5840630 (C22H24FN5O5S)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CC=C(O1)CSCCNC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NC3=CC=C(C=C3)F

InChI

InChI=1S/C22H24FN5O5S/c1-26(2)13-17-7-8-18(33-17)14-34-10-9-24-19-11-20(25-16-5-3-15(23)4-6-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-14H2,1-2H3

InChIKey

YXBRWTPSYYDWIO-UHFFFAOYSA-N

Compound name

1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(4-fluorophenyl)-4,6-dinitrobenzene-1,3-diamine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	490.15550	213.7
[M+Na]+	512.13744	214.0
[M-H]-	488.14094	222.8
[M+NH4]+	507.18204	218.5
[M+K]+	528.11138	202.1
[M+H-H2O]+	472.14548	210.4
[M+HCOO]-	534.14642	234.0
[M+CH3COO]-	548.16207	236.2
[M+Na-2H]-	510.12289	217.6
[M]+	489.14767	213.0
[M]-	489.14877	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.15550

213.7

[M+Na]+

512.13744

214.0

[M-H]-

488.14094

222.8

[M+NH4]+

507.18204

218.5

[M+K]+

528.11138

202.1

[M+H-H2O]+

472.14548

210.4

[M+HCOO]-

534.14642

234.0

[M+CH3COO]-

548.16207

236.2

[M+Na-2H]-

510.12289

217.6

[M]+

489.14767

213.0

[M]-

489.14877

213.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Brn 5840630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe