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]+ 277.15468 164.1
[M+Na]+ 299.13662 170.1
[M-H]- 275.14012 169.1
[M+NH4]+ 294.18122 180.6
[M+K]+ 315.11056 168.9
[M+H-H2O]+ 259.14466 157.6
[M+HCOO]- 321.14560 187.4
[M+CH3COO]- 335.16125 206.1
[M+Na-2H]- 297.12207 170.3
[M]+ 276.14685 167.3
[M]- 276.14795 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