CID 3033560

Dithio-m-nitrocarbanilic acid glycolate

Structural Information

Molecular Formula
C9H8N2O4S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC(=S)SCC(=O)O
InChI
InChI=1S/C9H8N2O4S2/c12-8(13)5-17-9(16)10-6-2-1-3-7(4-6)11(14)15/h1-4H,5H2,(H,10,16)(H,12,13)
InChIKey
KGUPONUIXXUQJS-UHFFFAOYSA-N
Compound name
2-[(3-nitrophenyl)carbamothioylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.99255 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.99983 152.6
[M+Na]+ 294.98177 156.9
[M-H]- 270.98527 153.9
[M+NH4]+ 290.02637 166.7
[M+K]+ 310.95571 147.8
[M+H-H2O]+ 254.98981 150.0
[M+HCOO]- 316.99075 164.7
[M+CH3COO]- 331.00640 186.7
[M+Na-2H]- 292.96722 154.8
[M]+ 271.99200 150.5
[M]- 271.99310 150.5
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.