CID 3072514

Brn 5840630

Structural Information

Molecular Formula
C22H24FN5O5S
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

489.14822 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.15550 209.2
[M+Na]+ 512.13744 218.8
[M+NH4]+ 507.18204 213.8
[M+K]+ 528.11138 217.9
[M-H]- 488.14094 217.6
[M+Na-2H]- 510.12289 214.7
[M]+ 489.14767 212.8
[M]- 489.14877 212.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.