CID 3768054

4-(methylsulfanyl)-2-[(3-nitrophenyl)formamido]butanoic acid

Structural Information

Molecular Formula
C12H14N2O5S
SMILES
CSCCC(C(=O)O)NC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H14N2O5S/c1-20-6-5-10(12(16)17)13-11(15)8-3-2-4-9(7-8)14(18)19/h2-4,7,10H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKey
QXXOOFQUSPEKGT-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

298.06235 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.069626 163.7
[M+Na]+ 321.051568 166.9
[M-H]- 297.055074 165.3
[M+NH4]+ 316.096173 176.7
[M+K]+ 337.025508 160.1
[M+H-H2O]+ 281.059610 161.0
[M+HCOO]- 343.060551 180.3
[M+CH3COO]- 357.076201 194.5
[M+Na-2H]- 319.037016 165.1
[M]+ 298.06180142 163.4
[M]- 298.06289858 163.4
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.