CID 22615956

3-(bromomethyl)-4-methylbenzonitrile

Structural Information

Molecular Formula
C9H8BrN
SMILES
CC1=C(C=C(C=C1)C#N)CBr
InChI
InChI=1S/C9H8BrN/c1-7-2-3-8(6-11)4-9(7)5-10/h2-4H,5H2,1H3
InChIKey
YSRSZQPBPHWFIH-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-4-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

208.98401 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.99129 133.1
[M+Na]+ 231.97323 147.5
[M-H]- 207.97673 138.2
[M+NH4]+ 227.01783 153.8
[M+K]+ 247.94717 135.8
[M+H-H2O]+ 191.98127 127.0
[M+HCOO]- 253.98221 154.0
[M+CH3COO]- 267.99786 196.8
[M+Na-2H]- 229.95868 140.7
[M]+ 208.98346 145.6
[M]- 208.98456 145.6
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