PubChemLite - Schembl13788944 (C15H11N7O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2C3=C(NC(=S)N=C3OC4=NC(=S)NC(=C24)N)N)[N+](=O)[O-]

InChI

InChI=1S/C15H11N7O3S2/c16-10-8-7(5-1-3-6(4-2-5)22(23)24)9-11(17)19-15(27)21-13(9)25-12(8)20-14(26)18-10/h1-4,7H,(H3,16,18,20,26)(H3,17,19,21,27)

InChIKey

BOCVNIMCGJOSIP-UHFFFAOYSA-N

Compound name

7,11-diamino-9-(4-nitrophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,7,10-tetraene-5,13-dithione

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]+	402.04375	177.8
[M+Na]+	424.02569	186.8
[M-H]-	400.02919	178.6
[M+NH4]+	419.07029	181.8
[M+K]+	439.99963	172.7
[M+H-H2O]+	384.03373	174.0
[M+HCOO]-	446.03467	182.8
[M+CH3COO]-	460.05032	215.4
[M+Na-2H]-	422.01114	185.9
[M]+	401.03592	172.9
[M]-	401.03702	172.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.04375

177.8

[M+Na]+

424.02569

186.8

[M-H]-

400.02919

178.6

[M+NH4]+

419.07029

181.8

[M+K]+

439.99963

172.7

[M+H-H2O]+

384.03373

174.0

[M+HCOO]-

446.03467

182.8

[M+CH3COO]-

460.05032

215.4

[M+Na-2H]-

422.01114

185.9

[M]+

401.03592

172.9

[M]-

401.03702

172.9

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

Schembl13788944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe