CID 58909525

1-bromo-4-isocyano-2-methylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

194.96835 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.975626 136.7
[M+Na]+ 217.957568 151.1
[M-H]- 193.961074 140.8
[M+NH4]+ 213.002173 157.0
[M+K]+ 233.931508 135.0
[M+H-H2O]+ 177.965610 135.1
[M+HCOO]- 239.966551 156.9
[M+CH3COO]- 253.982201 186.3
[M+Na-2H]- 215.943016 144.9
[M]+ 194.96780142 146.5
[M]- 194.96889858 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