CID 5086367

5-chloro-2-phenoxyphenyl isocyanate

Structural Information

Molecular Formula
C13H8ClNO2
SMILES
C1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)N=C=O
InChI
InChI=1S/C13H8ClNO2/c14-10-6-7-13(12(8-10)15-9-16)17-11-4-2-1-3-5-11/h1-8H
InChIKey
SCGXZJTXFUNGAL-UHFFFAOYSA-N
Compound name
4-chloro-2-isocyanato-1-phenoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

245.02435 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.03163 150.1
[M+Na]+ 268.01357 160.0
[M-H]- 244.01707 158.6
[M+NH4]+ 263.05817 168.8
[M+K]+ 283.98751 155.3
[M+H-H2O]+ 228.02161 143.2
[M+HCOO]- 290.02255 173.7
[M+CH3COO]- 304.03820 194.2
[M+Na-2H]- 265.99902 157.6
[M]+ 245.02380 154.4
[M]- 245.02490 154.4
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