CID 71040

1222-42-0

Structural Information

Molecular Formula
C16H17NO2
SMILES
CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)OC)C
InChI
InChI=1S/C16H17NO2/c1-11-7-6-10-14(12(11)2)17-15-9-5-4-8-13(15)16(18)19-3/h4-10,17H,1-3H3
InChIKey
LCCVYZLUEHOBDC-UHFFFAOYSA-N
Compound name
methyl 2-(2,3-dimethylanilino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

255.12593 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 158.4
[M+Na]+ 278.11515 166.0
[M-H]- 254.11865 165.6
[M+NH4]+ 273.15975 175.3
[M+K]+ 294.08909 162.8
[M+H-H2O]+ 238.12319 150.8
[M+HCOO]- 300.12413 182.8
[M+CH3COO]- 314.13978 199.8
[M+Na-2H]- 276.10060 162.4
[M]+ 255.12538 160.1
[M]- 255.12648 160.1
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