CID 4146246

4-chloro-6-methyl-1,3-phenylene diisocyanate

Structural Information

Molecular Formula
C9H5ClN2O2
SMILES
CC1=CC(=C(C=C1N=C=O)N=C=O)Cl
InChI
InChI=1S/C9H5ClN2O2/c1-6-2-7(10)9(12-5-14)3-8(6)11-4-13/h2-3H,1H3
InChIKey
AULVDVFFHZBVDO-UHFFFAOYSA-N
Compound name
1-chloro-2,4-diisocyanato-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1056
Patents

208.00395 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.011226 139.0
[M+Na]+ 230.993168 150.4
[M-H]- 206.996674 146.3
[M+NH4]+ 226.037773 160.2
[M+K]+ 246.967108 146.8
[M+H-H2O]+ 191.001210 133.6
[M+HCOO]- 253.002151 165.3
[M+CH3COO]- 267.017801 192.8
[M+Na-2H]- 228.978616 146.1
[M]+ 208.00340142 144.3
[M]- 208.00449858 144.3
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