CID 699454

306278-31-9

Structural Information

Molecular Formula
C9H8N2O5S
SMILES
C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])SCC(=O)O
InChI
InChI=1S/C9H8N2O5S/c10-9(14)5-1-2-7(17-4-8(12)13)6(3-5)11(15)16/h1-3H,4H2,(H2,10,14)(H,12,13)
InChIKey
YIJOHDDGBAUSSL-UHFFFAOYSA-N
Compound name
2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

256.01538 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.02266 149.9
[M+Na]+ 279.00460 155.4
[M-H]- 255.00810 151.7
[M+NH4]+ 274.04920 164.6
[M+K]+ 294.97854 148.4
[M+H-H2O]+ 239.01264 147.8
[M+HCOO]- 301.01358 167.7
[M+CH3COO]- 315.02923 185.9
[M+Na-2H]- 276.99005 152.1
[M]+ 256.01483 148.6
[M]- 256.01593 148.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.