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]+ 182.03671 134.2
[M+Na]+ 204.01865 144.5
[M-H]- 180.02215 139.7
[M+NH4]+ 199.06325 156.0
[M+K]+ 219.99259 140.8
[M+H-H2O]+ 164.02669 129.3
[M+HCOO]- 226.02763 157.3
[M+CH3COO]- 240.04328 184.5
[M+Na-2H]- 202.00410 141.3
[M]+ 181.02888 137.9
[M]- 181.02998 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