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

61
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

literature stripe

Patent stripe

patents stripe