CID 89343943

1-chloro-4-(isocyanatomethyl)-2-methylbenzene

Structural Information

Molecular Formula
C9H8ClNO
SMILES
CC1=C(C=CC(=C1)CN=C=O)Cl
InChI
InChI=1S/C9H8ClNO/c1-7-4-8(5-11-6-12)2-3-9(7)10/h2-4H,5H2,1H3
InChIKey
PALOBAKPRWHNMZ-UHFFFAOYSA-N
Compound name
1-chloro-4-(isocyanatomethyl)-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

181.02943 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.036706 134.2
[M+Na]+ 204.018648 144.5
[M-H]- 180.022154 139.7
[M+NH4]+ 199.063253 156.0
[M+K]+ 219.992588 140.8
[M+H-H2O]+ 164.026690 129.3
[M+HCOO]- 226.027631 157.3
[M+CH3COO]- 240.043281 184.5
[M+Na-2H]- 202.004096 141.3
[M]+ 181.02888142 137.9
[M]- 181.02997858 137.9
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