CID 17750692

2,3-difluoro-4-methylbenzonitrile

Structural Information

Molecular Formula
C8H5F2N
SMILES
CC1=C(C(=C(C=C1)C#N)F)F
InChI
InChI=1S/C8H5F2N/c1-5-2-3-6(4-11)8(10)7(5)9/h2-3H,1H3
InChIKey
WENILJFVUHUBBV-UHFFFAOYSA-N
Compound name
2,3-difluoro-4-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

153.039 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04628 123.2
[M+Na]+ 176.02822 135.6
[M-H]- 152.03172 125.0
[M+NH4]+ 171.07282 142.9
[M+K]+ 192.00216 132.4
[M+H-H2O]+ 136.03626 110.4
[M+HCOO]- 198.03720 142.7
[M+CH3COO]- 212.05285 191.0
[M+Na-2H]- 174.01367 128.8
[M]+ 153.03845 116.7
[M]- 153.03955 116.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe