CID 58352077

Schembl12400058

Structural Information

Molecular Formula
C8H6BrN
SMILES
CC1=CC(=CC(=C1)Br)[N+]#[C-]
InChI
InChI=1S/C8H6BrN/c1-6-3-7(9)5-8(4-6)10-2/h3-5H,1H3
InChIKey
KMKZSLBYKOGGHO-UHFFFAOYSA-N
Compound name
1-bromo-3-isocyano-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

194.96835 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.97563 136.7
[M+Na]+ 217.95757 151.1
[M-H]- 193.96107 140.8
[M+NH4]+ 213.00217 157.0
[M+K]+ 233.93151 135.0
[M+H-H2O]+ 177.96561 135.1
[M+HCOO]- 239.96655 156.9
[M+CH3COO]- 253.98220 186.3
[M+Na-2H]- 215.94302 144.9
[M]+ 194.96780 146.5
[M]- 194.96890 146.5
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