CID 101555

Benzoic acid, 2-[[2-methyl-3-[4-(1-methylethyl)phenyl]propylidene]amino]-, methyl ester

Structural Information

Molecular Formula
C21H25NO2
SMILES
CC(C)C1=CC=C(C=C1)CC(C)C=NC2=CC=CC=C2C(=O)OC
InChI
InChI=1S/C21H25NO2/c1-15(2)18-11-9-17(10-12-18)13-16(3)14-22-20-8-6-5-7-19(20)21(23)24-4/h5-12,14-16H,13H2,1-4H3
InChIKey
GPMKWOCILXNQON-UHFFFAOYSA-N
Compound name
methyl 2-[[2-methyl-3-(4-propan-2-ylphenyl)propylidene]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
Patents

323.18854 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.19582 180.6
[M+Na]+ 346.17776 185.3
[M-H]- 322.18126 188.0
[M+NH4]+ 341.22236 194.9
[M+K]+ 362.15170 182.2
[M+H-H2O]+ 306.18580 171.8
[M+HCOO]- 368.18674 202.9
[M+CH3COO]- 382.20239 216.4
[M+Na-2H]- 344.16321 180.6
[M]+ 323.18799 183.5
[M]- 323.18909 183.5
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