CID 17911

Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-

Structural Information

Molecular Formula
C13H15NO
SMILES
CC(=C)C1=CC=C(C=C1)C(C)(C)N=C=O
InChI
InChI=1S/C13H15NO/c1-10(2)11-5-7-12(8-6-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3
InChIKey
JRLLJITWABKEKE-UHFFFAOYSA-N
Compound name
1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

382
Patents

201.11537 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.12265 144.4
[M+Na]+ 224.10459 151.8
[M-H]- 200.10809 149.6
[M+NH4]+ 219.14919 164.3
[M+K]+ 240.07853 149.5
[M+H-H2O]+ 184.11263 138.6
[M+HCOO]- 246.11357 168.5
[M+CH3COO]- 260.12922 191.8
[M+Na-2H]- 222.09004 150.2
[M]+ 201.11482 145.5
[M]- 201.11592 145.5
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