CID 2773690

261762-94-1

Structural Information

Molecular Formula
C9H7ClFN
SMILES
CC1=C(C(=C(C=C1)F)CC#N)Cl
InChI
InChI=1S/C9H7ClFN/c1-6-2-3-8(11)7(4-5-12)9(6)10/h2-3H,4H2,1H3
InChIKey
ZABHQPCMIZIOPU-UHFFFAOYSA-N
Compound name
2-(2-chloro-6-fluoro-3-methylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

183.0251 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.03238 132.2
[M+Na]+ 206.01432 145.2
[M-H]- 182.01782 135.0
[M+NH4]+ 201.05892 151.7
[M+K]+ 221.98826 140.0
[M+H-H2O]+ 166.02236 120.9
[M+HCOO]- 228.02330 148.2
[M+CH3COO]- 242.03895 194.6
[M+Na-2H]- 203.99977 137.3
[M]+ 183.02455 128.9
[M]- 183.02565 128.9
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