CID 25497586

4-(2-chloroacetamido)-3-nitrobenzoic acid

Structural Information

Molecular Formula
C9H7ClN2O5
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])NC(=O)CCl
InChI
InChI=1S/C9H7ClN2O5/c10-4-8(13)11-6-2-1-5(9(14)15)3-7(6)12(16)17/h1-3H,4H2,(H,11,13)(H,14,15)
InChIKey
LIJBLHADASRVHV-UHFFFAOYSA-N
Compound name
4-[(2-chloroacetyl)amino]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.00436 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.01164 149.1
[M+Na]+ 280.99358 155.9
[M-H]- 256.99708 151.6
[M+NH4]+ 276.03818 164.7
[M+K]+ 296.96752 149.1
[M+H-H2O]+ 241.00162 148.8
[M+HCOO]- 303.00256 168.9
[M+CH3COO]- 317.01821 185.9
[M+Na-2H]- 278.97903 154.1
[M]+ 258.00381 149.5
[M]- 258.00491 149.5
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.