CID 301077

4-isocyanatobenzophenone

Structural Information

Molecular Formula
C14H9NO2
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N=C=O
InChI
InChI=1S/C14H9NO2/c16-10-15-13-8-6-12(7-9-13)14(17)11-4-2-1-3-5-11/h1-9H
InChIKey
UUUAWYNSKSCNMD-UHFFFAOYSA-N
Compound name
(4-isocyanatophenyl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

223.06332 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07060 146.8
[M+Na]+ 246.05254 154.6
[M-H]- 222.05604 155.1
[M+NH4]+ 241.09714 165.0
[M+K]+ 262.02648 151.3
[M+H-H2O]+ 206.06058 139.1
[M+HCOO]- 268.06152 173.8
[M+CH3COO]- 282.07717 192.3
[M+Na-2H]- 244.03799 153.9
[M]+ 223.06277 147.5
[M]- 223.06387 147.5
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