CID 22178154

441060-95-3

Structural Information

Molecular Formula
C11H10ClNO2
SMILES
CC(=O)C(C#N)C1=C(C=C(C=C1)OC)Cl
InChI
InChI=1S/C11H10ClNO2/c1-7(14)10(6-13)9-4-3-8(15-2)5-11(9)12/h3-5,10H,1-2H3
InChIKey
PBMDCUAGVOXBMF-UHFFFAOYSA-N
Compound name
2-(2-chloro-4-methoxyphenyl)-3-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

223.04001 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.047286 146.4
[M+Na]+ 246.029228 157.5
[M-H]- 222.032734 150.1
[M+NH4]+ 241.073833 164.0
[M+K]+ 262.003168 153.4
[M+H-H2O]+ 206.037270 135.3
[M+HCOO]- 268.038211 161.6
[M+CH3COO]- 282.053861 200.9
[M+Na-2H]- 244.014676 149.2
[M]+ 223.03946142 145.4
[M]- 223.04055858 145.4
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