CID 88894

3-chloro-4-methylbenzonitrile

Structural Information

Molecular Formula
C8H6ClN
SMILES
CC1=C(C=C(C=C1)C#N)Cl
InChI
InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
InChIKey
INEMHABDFCKBID-UHFFFAOYSA-N
Compound name
3-chloro-4-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

763
Patents

151.01888 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.02616 128.3
[M+Na]+ 174.00810 141.0
[M-H]- 150.01160 132.3
[M+NH4]+ 169.05270 148.8
[M+K]+ 189.98204 136.2
[M+H-H2O]+ 134.01614 117.9
[M+HCOO]- 196.01708 145.5
[M+CH3COO]- 210.03273 188.5
[M+Na-2H]- 171.99355 134.9
[M]+ 151.01833 125.4
[M]- 151.01943 125.4
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