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]+ 195.97563 137.4
[M+Na]+ 217.95757 151.1
[M-H]- 193.96107 141.1
[M+NH4]+ 213.00217 157.5
[M+K]+ 233.93151 134.9
[M+H-H2O]+ 177.96561 135.6
[M+HCOO]- 239.96655 157.6
[M+CH3COO]- 253.98220 185.5
[M+Na-2H]- 215.94302 146.1
[M]+ 194.96780 146.9
[M]- 194.96890 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