CID 22023100

91456-35-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
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 129.9
[M+Na]+ 190.00302 144.6
[M+NH4]+ 185.04762 139.4
[M+K]+ 205.97696 136.8
[M-H]- 166.00652 133.3
[M+Na-2H]- 187.98847 138.4
[M]+ 167.01325 133.3
[M]- 167.01435 133.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe