CID 3726936

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

Structural Information

Molecular Formula
C12H13ClN2O5S
SMILES
CSCCC(C(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H13ClN2O5S/c1-21-5-4-9(12(17)18)14-11(16)7-2-3-8(13)10(6-7)15(19)20/h2-3,6,9H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKey
VZGWGQNOCDOXJA-UHFFFAOYSA-N
Compound name
2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.02338 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.03066 168.4
[M+Na]+ 355.01260 172.7
[M-H]- 331.01610 170.2
[M+NH4]+ 350.05720 181.1
[M+K]+ 370.98654 164.6
[M+H-H2O]+ 315.02064 167.4
[M+HCOO]- 377.02158 180.5
[M+CH3COO]- 391.03723 199.4
[M+Na-2H]- 352.99805 168.8
[M]+ 332.02283 170.6
[M]- 332.02393 170.6
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.