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

7
Patents

221.02435 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03163 148.0
[M+Na]+ 244.01357 158.8
[M-H]- 220.01707 151.4
[M+NH4]+ 239.05817 165.4
[M+K]+ 259.98751 153.9
[M+H-H2O]+ 204.02161 136.7
[M+HCOO]- 266.02255 163.3
[M+CH3COO]- 280.03820 197.8
[M+Na-2H]- 241.99902 151.2
[M]+ 221.02380 145.8
[M]- 221.02490 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