CID 88737

7-bromoheptanenitrile

Structural Information

Molecular Formula
C7H12BrN
SMILES
C(CCCBr)CCC#N
InChI
InChI=1S/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2
InChIKey
HVVQSKCGHAPHMV-UHFFFAOYSA-N
Compound name
7-bromoheptanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

454
Patents

189.0153 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.02258 127.8
[M+Na]+ 212.00452 140.1
[M-H]- 188.00802 129.9
[M+NH4]+ 207.04912 148.9
[M+K]+ 227.97846 129.8
[M+H-H2O]+ 172.01256 121.8
[M+HCOO]- 234.01350 147.9
[M+CH3COO]- 248.02915 194.1
[M+Na-2H]- 209.98997 135.7
[M]+ 189.01475 141.2
[M]- 189.01585 141.2
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