CID 3004448

Nsc655527

Structural Information

Molecular Formula
C21H14N8S3
SMILES
C1=CC=C(C=C1)NC2=NC3=C(S2)N4C(=C5C(=NC4=S)SC(=N5)NC6=CC=CC=C6)N=C3N
InChI
InChI=1S/C21H14N8S3/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
ATMIIBWMPPQCBP-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-hexaene-16-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.05035 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.05763 190.9
[M+Na]+ 497.03957 207.3
[M-H]- 473.04307 198.4
[M+NH4]+ 492.08417 200.5
[M+K]+ 513.01351 195.9
[M+H-H2O]+ 457.04761 186.7
[M+HCOO]- 519.04855 200.2
[M+CH3COO]- 533.06420 200.7
[M+Na-2H]- 495.02502 198.6
[M]+ 474.04980 197.0
[M]- 474.05090 197.0
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.