CID 54225358

3-chloro-5-(dimethylamino)benzoic acid

Structural Information

Molecular Formula
C9H10ClNO2
SMILES
CN(C)C1=CC(=CC(=C1)C(=O)O)Cl
InChI
InChI=1S/C9H10ClNO2/c1-11(2)8-4-6(9(12)13)3-7(10)5-8/h3-5H,1-2H3,(H,12,13)
InChIKey
QFLRQTBKBICQET-UHFFFAOYSA-N
Compound name
3-chloro-5-(dimethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

199.04001 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.04729 138.5
[M+Na]+ 222.02923 147.4
[M-H]- 198.03273 142.8
[M+NH4]+ 217.07383 158.7
[M+K]+ 238.00317 144.9
[M+H-H2O]+ 182.03727 133.9
[M+HCOO]- 244.03821 158.3
[M+CH3COO]- 258.05386 187.2
[M+Na-2H]- 220.01468 142.7
[M]+ 199.03946 141.5
[M]- 199.04056 141.5
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

patents stripe