CID 89605

22131-25-5

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC(COC(=O)N)(COC(=O)N)C1=CC=CC=C1
InChI
InChI=1S/C12H16N2O4/c1-12(7-17-10(13)15,8-18-11(14)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,13,15)(H2,14,16)
InChIKey
PSVWKKQRXCPWBR-UHFFFAOYSA-N
Compound name
(3-carbamoyloxy-2-methyl-2-phenylpropyl) carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11101 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 156.6
[M+Na]+ 275.10023 161.2
[M-H]- 251.10373 158.8
[M+NH4]+ 270.14483 172.1
[M+K]+ 291.07417 160.4
[M+H-H2O]+ 235.10827 149.7
[M+HCOO]- 297.10921 178.6
[M+CH3COO]- 311.12486 196.4
[M+Na-2H]- 273.08568 160.1
[M]+ 252.11046 156.4
[M]- 252.11156 156.4
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