CID 11400996

51488-20-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

167.0138 Da
Monoisotopic Mass

4.3
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

literature stripe

Patent stripe

patents stripe