CID 375683

Nsc655526

Structural Information

Molecular Formula
C21H14N8OS2
SMILES
C1=CC=C(C=C1)NC2=NC3=C(S2)N4C(=C5C(=NC4=O)SC(=N5)NC6=CC=CC=C6)N=C3N
InChI
InChI=1S/C21H14N8OS2/c22-15-13-18(32-20(25-13)24-12-9-5-2-6-10-12)29-16(27-15)14-17(28-21(29)30)31-19(26-14)23-11-7-3-1-4-8-11/h1-10H,(H2,22,27)(H,23,26)(H,24,25)
InChIKey
WNBZMIKECRELRE-UHFFFAOYSA-N
Compound name
7-amino-4,12-dianilino-3,13-dithia-1,5,8,11,15-pentazatetracyclo[7.7.0.02,6.010,14]hexadeca-2(6),4,7,9,11,14-hexaen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.0732 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.08048 191.7
[M+Na]+ 481.06242 206.9
[M-H]- 457.06592 200.4
[M+NH4]+ 476.10702 201.3
[M+K]+ 497.03636 197.3
[M+H-H2O]+ 441.07046 185.2
[M+HCOO]- 503.07140 205.9
[M+CH3COO]- 517.08705 202.0
[M+Na-2H]- 479.04787 199.2
[M]+ 458.07265 199.0
[M]- 458.07375 199.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.