CID 6278557

Nsc659993

Structural Information

Molecular Formula
C11H9N3O6S
SMILES
CC(=S)N/C=C/C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H9N3O6S/c1-6(21)12-3-2-8-9(11(15)16)4-7(13(17)18)5-10(8)14(19)20/h2-5H,1H3,(H,12,21)(H,15,16)/b3-2+
InChIKey
JLDMRBOFNYFRPV-NSCUHMNNSA-N
Compound name
2-[(E)-2-(ethanethioylamino)ethenyl]-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0212 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.02848 164.5
[M+Na]+ 334.01042 168.2
[M-H]- 310.01392 166.4
[M+NH4]+ 329.05502 175.7
[M+K]+ 349.98436 156.1
[M+H-H2O]+ 294.01846 166.0
[M+HCOO]- 356.01940 182.3
[M+CH3COO]- 370.03505 190.8
[M+Na-2H]- 331.99587 167.8
[M]+ 311.02065 160.6
[M]- 311.02175 160.6
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.