CID 6062102

Nsc659982

Structural Information

Molecular Formula
C13H12N4O6S
SMILES
C=CCNC(=S)N/C=C/C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C13H12N4O6S/c1-2-4-14-13(24)15-5-3-9-10(12(18)19)6-8(16(20)21)7-11(9)17(22)23/h2-3,5-7H,1,4H2,(H,18,19)(H2,14,15,24)/b5-3+
InChIKey
QYMGZHZIWDSOSS-HWKANZROSA-N
Compound name
3,5-dinitro-2-[(E)-2-(prop-2-enylcarbamothioylamino)ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.04776 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.05504 174.4
[M+Na]+ 375.03698 176.5
[M-H]- 351.04048 175.7
[M+NH4]+ 370.08158 210.1
[M+K]+ 391.01092 163.5
[M+H-H2O]+ 335.04502 175.1
[M+HCOO]- 397.04596 219.0
[M+CH3COO]- 411.06161 199.8
[M+Na-2H]- 373.02243 177.7
[M]+ 352.04721 169.5
[M]- 352.04831 169.5
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.