CID 268123

2-chloro-6-methylphenyl isocyanate

Structural Information

Molecular Formula
C8H6ClNO
SMILES
CC1=C(C(=CC=C1)Cl)N=C=O
InChI
InChI=1S/C8H6ClNO/c1-6-3-2-4-7(9)8(6)10-5-11/h2-4H,1H3
InChIKey
FBTQQNYGMICJQZ-UHFFFAOYSA-N
Compound name
1-chloro-2-isocyanato-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

435
Patents

167.0138 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02108 129.4
[M+Na]+ 190.00302 140.2
[M-H]- 166.00652 135.1
[M+NH4]+ 185.04762 151.8
[M+K]+ 205.97696 136.7
[M+H-H2O]+ 150.01106 124.8
[M+HCOO]- 212.01200 152.9
[M+CH3COO]- 226.02765 181.4
[M+Na-2H]- 187.98847 137.1
[M]+ 167.01325 132.8
[M]- 167.01435 132.8
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