CID 3843784

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

Structural Information

Molecular Formula
C12H13ClN2O5
SMILES
CC(C)C(C(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H13ClN2O5/c1-6(2)10(12(17)18)14-11(16)7-3-4-8(13)9(5-7)15(19)20/h3-6,10H,1-2H3,(H,14,16)(H,17,18)
InChIKey
FXYQJFFJQHAXBS-UHFFFAOYSA-N
Compound name
2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0513 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05858 161.8
[M+Na]+ 323.04052 166.9
[M-H]- 299.04402 163.9
[M+NH4]+ 318.08512 175.6
[M+K]+ 339.01446 160.5
[M+H-H2O]+ 283.04856 161.4
[M+HCOO]- 345.04950 178.7
[M+CH3COO]- 359.06515 196.6
[M+Na-2H]- 321.02597 163.0
[M]+ 300.05075 162.2
[M]- 300.05185 162.2
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.