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 149.1
[M+Na]+ 270.00590 157.5
[M-H]- 246.00940 151.1
[M+NH4]+ 265.05050 167.0
[M+K]+ 285.97984 152.3
[M+H-H2O]+ 230.01394 145.4
[M+HCOO]- 292.01488 162.0
[M+CH3COO]- 306.03053 192.2
[M+Na-2H]- 267.99135 151.6
[M]+ 247.01613 151.7
[M]- 247.01723 151.7
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