CID 2756842

4-bromobenzylisocyanide

Structural Information

Molecular Formula
C8H6BrN
SMILES
[C-]#[N+]CC1=CC=C(C=C1)Br
InChI
InChI=1S/C8H6BrN/c1-10-6-7-2-4-8(9)5-3-7/h2-5H,6H2
InChIKey
VFINYUMVPDVXKG-UHFFFAOYSA-N
Compound name
1-bromo-4-(isocyanomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

194.96835 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.975626 137.4
[M+Na]+ 217.957568 151.1
[M-H]- 193.961074 141.1
[M+NH4]+ 213.002173 157.5
[M+K]+ 233.931508 134.9
[M+H-H2O]+ 177.965610 135.6
[M+HCOO]- 239.966551 157.6
[M+CH3COO]- 253.982201 185.5
[M+Na-2H]- 215.943016 146.1
[M]+ 194.96780142 146.9
[M]- 194.96889858 146.9
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