CID 102316

Benzoic acid, 4-[2-(5,6-dimethyl-2-benzoxazolyl)ethenyl]-, methyl ester

Structural Information

Molecular Formula
C19H17NO3
SMILES
CC1=CC2=C(C=C1C)OC(=N2)C=CC3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C19H17NO3/c1-12-10-16-17(11-13(12)2)23-18(20-16)9-6-14-4-7-15(8-5-14)19(21)22-3/h4-11H,1-3H3
InChIKey
QLAXRNXBCBELEB-UHFFFAOYSA-N
Compound name
methyl 4-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

307.12085 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.12813 172.0
[M+Na]+ 330.11007 182.8
[M-H]- 306.11357 180.2
[M+NH4]+ 325.15467 187.6
[M+K]+ 346.08401 179.0
[M+H-H2O]+ 290.11811 164.2
[M+HCOO]- 352.11905 194.5
[M+CH3COO]- 366.13470 205.7
[M+Na-2H]- 328.09552 175.3
[M]+ 307.12030 178.6
[M]- 307.12140 178.6
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