CID 5822414

Nsc660005

Structural Information

Molecular Formula
C16H9N5O8S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])N(C(=S)N2)/C=C/C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H9N5O8S/c22-15(23)11-5-9(20(26)27)7-13(21(28)29)10(11)3-4-18-14-6-8(19(24)25)1-2-12(14)17-16(18)30/h1-7H,(H,17,30)(H,22,23)/b4-3+
InChIKey
DLXCBMZCUZJLHU-ONEGZZNKSA-N
Compound name
3,5-dinitro-2-[(E)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.01718 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.02446 196.3
[M+Na]+ 454.00640 198.8
[M-H]- 430.00990 199.4
[M+NH4]+ 449.05100 200.5
[M+K]+ 469.98034 181.0
[M+H-H2O]+ 414.01444 199.5
[M+HCOO]- 476.01538 210.6
[M+CH3COO]- 490.03103 203.2
[M+Na-2H]- 451.99185 204.1
[M]+ 431.01663 190.8
[M]- 431.01773 190.8
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.