CID 121626

P-(p-chlorophenoxy)phenylisocyanate

Structural Information

Molecular Formula
C13H8ClNO2
SMILES
C1=CC(=CC=C1N=C=O)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H8ClNO2/c14-10-1-5-12(6-2-10)17-13-7-3-11(4-8-13)15-9-16/h1-8H
InChIKey
XJSYAKTTWBXVNV-UHFFFAOYSA-N
Compound name
1-chloro-4-(4-isocyanatophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
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

No literature data available for this compound.

Patent stripe

patents stripe