CID 2778012

6-chloro-2-(4-methoxyanilino)-3-nitrobenzoic acid

Structural Information

Molecular Formula
C14H11ClN2O5
SMILES
COC1=CC=C(C=C1)NC2=C(C=CC(=C2C(=O)O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H11ClN2O5/c1-22-9-4-2-8(3-5-9)16-13-11(17(20)21)7-6-10(15)12(13)14(18)19/h2-7,16H,1H3,(H,18,19)
InChIKey
TUMPLVXSHCYVQG-UHFFFAOYSA-N
Compound name
6-chloro-2-(4-methoxyanilino)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

322.03564 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.04292 167.6
[M+Na]+ 345.02486 174.7
[M-H]- 321.02836 173.4
[M+NH4]+ 340.06946 180.7
[M+K]+ 360.99880 166.7
[M+H-H2O]+ 305.03290 165.5
[M+HCOO]- 367.03384 187.6
[M+CH3COO]- 381.04949 200.2
[M+Na-2H]- 343.01031 172.4
[M]+ 322.03509 169.6
[M]- 322.03619 169.6
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

patents stripe