CID 45791359

2-chloro-n-(2-cyanoethyl)-n-(4-fluorophenyl)propanamide

Structural Information

Molecular Formula
C12H12ClFN2O
SMILES
CC(C(=O)N(CCC#N)C1=CC=C(C=C1)F)Cl
InChI
InChI=1S/C12H12ClFN2O/c1-9(13)12(17)16(8-2-7-15)11-5-3-10(14)4-6-11/h3-6,9H,2,8H2,1H3
InChIKey
XAVBLBHZGOJNPR-UHFFFAOYSA-N
Compound name
2-chloro-N-(2-cyanoethyl)-N-(4-fluorophenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.06223 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06951 155.3
[M+Na]+ 277.05145 164.5
[M-H]- 253.05495 158.2
[M+NH4]+ 272.09605 171.6
[M+K]+ 293.02539 160.4
[M+H-H2O]+ 237.05949 142.3
[M+HCOO]- 299.06043 170.3
[M+CH3COO]- 313.07608 210.0
[M+Na-2H]- 275.03690 157.0
[M]+ 254.06168 152.2
[M]- 254.06278 152.2
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.