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]+ 299.06963 163.7
[M+Na]+ 321.05157 166.9
[M-H]- 297.05507 165.3
[M+NH4]+ 316.09617 176.7
[M+K]+ 337.02551 160.1
[M+H-H2O]+ 281.05961 161.0
[M+HCOO]- 343.06055 180.3
[M+CH3COO]- 357.07620 194.5
[M+Na-2H]- 319.03702 165.1
[M]+ 298.06180 163.4
[M]- 298.06290 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.