CID 76743

3254-79-3

Structural Information

Molecular Formula
C15H13Cl2NO2
SMILES
CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)OC)Cl
InChI
InChI=1S/C15H13Cl2NO2/c1-9-7-8-11(16)14(13(9)17)18-12-6-4-3-5-10(12)15(19)20-2/h3-8,18H,1-2H3
InChIKey
IZZWHVDZJOINFQ-UHFFFAOYSA-N
Compound name
methyl 2-(2,6-dichloro-3-methylanilino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

309.03235 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.03963 166.1
[M+Na]+ 332.02157 176.3
[M-H]- 308.02507 172.8
[M+NH4]+ 327.06617 182.6
[M+K]+ 347.99551 170.2
[M+H-H2O]+ 292.02961 160.4
[M+HCOO]- 354.03055 181.2
[M+CH3COO]- 368.04620 206.0
[M+Na-2H]- 330.00702 168.7
[M]+ 309.03180 171.5
[M]- 309.03290 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe