CID 294810

3-(3,4-dichloroanilino)butanoic acid

Structural Information

Molecular Formula
C10H11Cl2NO2
SMILES
CC(CC(=O)O)NC1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C10H11Cl2NO2/c1-6(4-10(14)15)13-7-2-3-8(11)9(12)5-7/h2-3,5-6,13H,4H2,1H3,(H,14,15)
InChIKey
FQQKIYYXVGSHRK-UHFFFAOYSA-N
Compound name
3-(3,4-dichloroanilino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

247.01668 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.02396 149.9
[M+Na]+ 270.00590 162.3
[M+NH4]+ 265.05050 157.7
[M+K]+ 285.97984 156.1
[M-H]- 246.00940 151.2
[M+Na-2H]- 267.99135 155.3
[M]+ 247.01613 152.4
[M]- 247.01723 152.4
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