CID 13561449

Carbamic acid, n-[1-[3-(1-isocyanato-1-methylethyl)phenyl]-1-methylethyl]-, methyl ester

Structural Information

Molecular Formula
C15H20N2O3
SMILES
CC(C)(C1=CC(=CC=C1)C(C)(C)N=C=O)NC(=O)OC
InChI
InChI=1S/C15H20N2O3/c1-14(2,16-10-18)11-7-6-8-12(9-11)15(3,4)17-13(19)20-5/h6-9H,1-5H3,(H,17,19)
InChIKey
XZJMIPFYRUEGDG-UHFFFAOYSA-N
Compound name
methyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

276.1474 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.154676 164.1
[M+Na]+ 299.136618 170.1
[M-H]- 275.140124 169.1
[M+NH4]+ 294.181223 180.6
[M+K]+ 315.110558 168.9
[M+H-H2O]+ 259.144660 157.6
[M+HCOO]- 321.145601 187.4
[M+CH3COO]- 335.161251 206.1
[M+Na-2H]- 297.122066 170.3
[M]+ 276.14685142 167.3
[M]- 276.14794858 167.3
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