CID 2733320

1-chloromethyl-2,4-diisocyanatobenzene

Structural Information

Molecular Formula
C9H5ClN2O2
SMILES
C1=CC(=C(C=C1N=C=O)N=C=O)CCl
InChI
InChI=1S/C9H5ClN2O2/c10-4-7-1-2-8(11-5-13)3-9(7)12-6-14/h1-3H,4H2
InChIKey
LCJLEYPRGLFMGM-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-2,4-diisocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1464
Patents

208.00395 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.01123 139.4
[M+Na]+ 230.99317 149.9
[M-H]- 206.99667 146.3
[M+NH4]+ 226.03777 160.3
[M+K]+ 246.96711 146.3
[M+H-H2O]+ 191.00121 133.7
[M+HCOO]- 253.00215 165.7
[M+CH3COO]- 267.01780 191.6
[M+Na-2H]- 228.97862 147.3
[M]+ 208.00340 144.3
[M]- 208.00450 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