CID 604152

2094-99-7

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

1
References

10370
Patents

201.11537 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.122646 144.4
[M+Na]+ 224.104588 151.8
[M-H]- 200.108094 149.6
[M+NH4]+ 219.149193 164.3
[M+K]+ 240.078528 149.5
[M+H-H2O]+ 184.112630 138.6
[M+HCOO]- 246.113571 168.5
[M+CH3COO]- 260.129221 191.8
[M+Na-2H]- 222.090036 150.2
[M]+ 201.11482142 145.5
[M]- 201.11591858 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