CID 118831

Benzoic acid, (m-tolylimino)diethylene ester

Structural Information

Molecular Formula
C25H25NO4
SMILES
CC1=CC(=CC=C1)N(CCOC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC=CC=C3
InChI
InChI=1S/C25H25NO4/c1-20-9-8-14-23(19-20)26(15-17-29-24(27)21-10-4-2-5-11-21)16-18-30-25(28)22-12-6-3-7-13-22/h2-14,19H,15-18H2,1H3
InChIKey
OKHLRTNFXBTUBG-UHFFFAOYSA-N
Compound name
2-[N-(2-benzoyloxyethyl)-3-methylanilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

403.17834 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.18562 199.7
[M+Na]+ 426.16756 202.3
[M-H]- 402.17106 209.3
[M+NH4]+ 421.21216 209.3
[M+K]+ 442.14150 199.3
[M+H-H2O]+ 386.17560 188.4
[M+HCOO]- 448.17654 222.1
[M+CH3COO]- 462.19219 227.0
[M+Na-2H]- 424.15301 200.8
[M]+ 403.17779 203.3
[M]- 403.17889 203.3
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