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]+ 347.175396 190.3
[M+Na]+ 369.157338 197.7
[M-H]- 345.160844 195.9
[M+NH4]+ 364.201943 202.0
[M+K]+ 385.131278 191.3
[M+H-H2O]+ 329.165380 174.7
[M+HCOO]- 391.166321 209.5
[M+CH3COO]- 405.181971 226.6
[M+Na-2H]- 367.142786 190.2
[M]+ 346.16757142 187.5
[M]- 346.16866858 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.