CID 721197

Dimethyl 5-[(4-methylbenzoyl)amino]isophthalate

Structural Information

Molecular Formula
C18H17NO5
SMILES
CC1=CC=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(=O)OC)C(=O)OC
InChI
InChI=1S/C18H17NO5/c1-11-4-6-12(7-5-11)16(20)19-15-9-13(17(21)23-2)8-14(10-15)18(22)24-3/h4-10H,1-3H3,(H,19,20)
InChIKey
OATUHJJOSYMAEF-UHFFFAOYSA-N
Compound name
dimethyl 5-[(4-methylbenzoyl)amino]benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

327.1107 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11798 174.2
[M+Na]+ 350.09992 180.6
[M-H]- 326.10342 181.3
[M+NH4]+ 345.14452 187.7
[M+K]+ 366.07386 178.9
[M+H-H2O]+ 310.10796 165.9
[M+HCOO]- 372.10890 196.9
[M+CH3COO]- 386.12455 211.3
[M+Na-2H]- 348.08537 175.0
[M]+ 327.11015 178.1
[M]- 327.11125 178.1
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