CID 11979370

Nsc657657

Structural Information

Molecular Formula
C16H10N8O6S4
SMILES
C1=CC=C(C(=C1)C(=O)NC(=S)NC2=NC=C(S2)[N+](=O)[O-])C(=O)NC(=S)NC3=NC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C16H10N8O6S4/c25-11(19-13(31)21-15-17-5-9(33-15)23(27)28)7-3-1-2-4-8(7)12(26)20-14(32)22-16-18-6-10(34-16)24(29)30/h1-6H,(H2,17,19,21,25,31)(H2,18,20,22,26,32)
InChIKey
PQUQHKQNWWVHAA-UHFFFAOYSA-N
Compound name
1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.96063 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.96791 207.1
[M+Na]+ 560.94985 205.4
[M-H]- 536.95335 210.8
[M+NH4]+ 555.99445 208.3
[M+K]+ 576.92379 188.6
[M+H-H2O]+ 520.95789 205.8
[M+HCOO]- 582.95883 210.4
[M+CH3COO]- 596.97448 229.4
[M+Na-2H]- 558.93530 216.9
[M]+ 537.96008 196.7
[M]- 537.96118 196.7
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.