CID 117506

2-isobutyl-1,3-propanediol dicarbamate

Structural Information

Molecular Formula
C9H18N2O4
SMILES
CC(C)CC(COC(=O)N)COC(=O)N
InChI
InChI=1S/C9H18N2O4/c1-6(2)3-7(4-14-8(10)12)5-15-9(11)13/h6-7H,3-5H2,1-2H3,(H2,10,12)(H2,11,13)
InChIKey
AZKKWGXMQLTBNB-UHFFFAOYSA-N
Compound name
[2-(carbamoyloxymethyl)-4-methylpentyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.12666 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.13394 151.9
[M+Na]+ 241.11588 155.8
[M-H]- 217.11938 150.7
[M+NH4]+ 236.16048 168.9
[M+K]+ 257.08982 156.8
[M+H-H2O]+ 201.12392 145.6
[M+HCOO]- 263.12486 172.9
[M+CH3COO]- 277.14051 193.4
[M+Na-2H]- 239.10133 150.6
[M]+ 218.12611 152.2
[M]- 218.12721 152.2
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