CID 5204800

1-bromo-4-isocyanato-2-methylbenzene

Structural Information

Molecular Formula
C8H6BrNO
SMILES
CC1=C(C=CC(=C1)N=C=O)Br
InChI
InChI=1S/C8H6BrNO/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3
InChIKey
AYFMPMKATOGAGY-UHFFFAOYSA-N
Compound name
1-bromo-4-isocyanato-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

178
Patents

210.96329 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.970566 132.1
[M+Na]+ 233.952508 145.0
[M-H]- 209.956014 140.3
[M+NH4]+ 228.997113 155.2
[M+K]+ 249.926448 134.3
[M+H-H2O]+ 193.960550 132.0
[M+HCOO]- 255.961491 157.4
[M+CH3COO]- 269.977141 187.8
[M+Na-2H]- 231.937956 141.3
[M]+ 210.96274142 152.0
[M]- 210.96383858 152.0
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