CID 21193598

3,3-diphenylpropyl isocyanate

Structural Information

Molecular Formula
C16H15NO
SMILES
C1=CC=C(C=C1)C(CCN=C=O)C2=CC=CC=C2
InChI
InChI=1S/C16H15NO/c18-13-17-12-11-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-12H2
InChIKey
BYTUPWXAZYPWKE-UHFFFAOYSA-N
Compound name
(3-isocyanato-1-phenylpropyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

237.11537 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.12265 154.4
[M+Na]+ 260.10459 160.1
[M-H]- 236.10809 161.8
[M+NH4]+ 255.14919 171.8
[M+K]+ 276.07853 156.3
[M+H-H2O]+ 220.11263 146.1
[M+HCOO]- 282.11357 180.3
[M+CH3COO]- 296.12922 196.1
[M+Na-2H]- 258.09004 161.0
[M]+ 237.11482 154.6
[M]- 237.11592 154.6
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

No patent data available for this compound.