CID 4546115

1-bromo-2-(isocyanomethyl)benzene

Structural Information

Molecular Formula
C8H6BrN
SMILES
[C-]#[N+]CC1=CC=CC=C1Br
InChI
InChI=1S/C8H6BrN/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2
InChIKey
USLJFUOADFXCOS-UHFFFAOYSA-N
Compound name
1-bromo-2-(isocyanomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

194.96835 Da
Monoisotopic Mass

2.3
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

No literature data available for this compound.

Patent stripe

patents stripe