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 134.5
[M+Na]+ 204.01865 149.0
[M+NH4]+ 199.06325 143.8
[M+K]+ 219.99259 140.9
[M-H]- 180.02215 137.8
[M+Na-2H]- 202.00410 142.7
[M]+ 181.02888 137.8
[M]- 181.02998 137.8
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