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

29
Patents

167.0138 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.021076 129.4
[M+Na]+ 190.003018 140.2
[M-H]- 166.006524 135.1
[M+NH4]+ 185.047623 151.8
[M+K]+ 205.976958 136.7
[M+H-H2O]+ 150.011060 124.8
[M+HCOO]- 212.012001 152.9
[M+CH3COO]- 226.027651 181.4
[M+Na-2H]- 187.988466 137.1
[M]+ 167.01325142 132.8
[M]- 167.01434858 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