CID 3731553

Nsc655033

Structural Information

Molecular Formula
C17H12N6O2S2
SMILES
C1=CC=C(C=C1)NC2=NC3=C(N(C(=S)N=C3S2)C4=CC=C(C=C4)[N+](=O)[O-])N
InChI
InChI=1S/C17H12N6O2S2/c18-14-13-15(27-16(20-13)19-10-4-2-1-3-5-10)21-17(26)22(14)11-6-8-12(9-7-11)23(24)25/h1-9H,18H2,(H,19,20)
InChIKey
PQNRQLWDQOUEIF-UHFFFAOYSA-N
Compound name
7-amino-2-anilino-6-(4-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.04633 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.05361 180.6
[M+Na]+ 419.03555 190.3
[M-H]- 395.03905 188.1
[M+NH4]+ 414.08015 189.7
[M+K]+ 435.00949 177.0
[M+H-H2O]+ 379.04359 176.2
[M+HCOO]- 441.04453 195.3
[M+CH3COO]- 455.06018 215.9
[M+Na-2H]- 417.02100 187.4
[M]+ 396.04578 180.4
[M]- 396.04688 180.4
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.