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

157
Patents

210.96329 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.97057 132.1
[M+Na]+ 233.95251 145.0
[M-H]- 209.95601 140.3
[M+NH4]+ 228.99711 155.2
[M+K]+ 249.92645 134.3
[M+H-H2O]+ 193.96055 132.0
[M+HCOO]- 255.96149 157.4
[M+CH3COO]- 269.97714 187.8
[M+Na-2H]- 231.93796 141.3
[M]+ 210.96274 152.0
[M]- 210.96384 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