CID 91126

2-propenoic acid, 3-(4-(((4-cyanophenyl)methylene)amino)phenyl)-, (2s)-2-methylbutyl ester

Structural Information

Molecular Formula
C22H22N2O2
SMILES
CC[C@H](C)COC(=O)C=CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C#N
InChI
InChI=1S/C22H22N2O2/c1-3-17(2)16-26-22(25)13-10-18-8-11-21(12-9-18)24-15-20-6-4-19(14-23)5-7-20/h4-13,15,17H,3,16H2,1-2H3/t17-/m0/s1
InChIKey
QBHAGCFAQGQZGQ-KRWDZBQOSA-N
Compound name
[(2S)-2-methylbutyl] 3-[4-[(4-cyanophenyl)methylideneamino]phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.16812 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17540 190.3
[M+Na]+ 369.15734 197.7
[M-H]- 345.16084 195.9
[M+NH4]+ 364.20194 202.0
[M+K]+ 385.13128 191.3
[M+H-H2O]+ 329.16538 174.7
[M+HCOO]- 391.16632 209.5
[M+CH3COO]- 405.18197 226.6
[M+Na-2H]- 367.14279 190.2
[M]+ 346.16757 187.5
[M]- 346.16867 187.5
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

No patent data available for this compound.