CID 79018170

1-bromo-2-isocyanato-4-methylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
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 134.2
[M+Na]+ 233.95251 138.4
[M+NH4]+ 228.99711 139.5
[M+K]+ 249.92645 137.6
[M-H]- 209.95601 135.8
[M+Na-2H]- 231.93796 139.0
[M]+ 210.96274 134.0
[M]- 210.96384 134.0
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