CID 2171869

Methyl 4-chloro-alpha-cyanocinnamate

Structural Information

Molecular Formula
C11H8ClNO2
SMILES
COC(=O)/C(=C\C1=CC=C(C=C1)Cl)/C#N
InChI
InChI=1S/C11H8ClNO2/c1-15-11(14)9(7-13)6-8-2-4-10(12)5-3-8/h2-6H,1H3/b9-6-
InChIKey
PZMKZVIGENYNFE-TWGQIWQCSA-N
Compound name
methyl (Z)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.02435 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.031626 148.0
[M+Na]+ 244.013568 158.8
[M-H]- 220.017074 151.4
[M+NH4]+ 239.058173 165.4
[M+K]+ 259.987508 153.9
[M+H-H2O]+ 204.021610 136.7
[M+HCOO]- 266.022551 163.3
[M+CH3COO]- 280.038201 197.8
[M+Na-2H]- 241.999016 151.2
[M]+ 221.02380142 145.8
[M]- 221.02489858 145.8
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