CID 47766

Thiobis(n-methylcarbamic acid)-3-isopropylphenyl propyl ester

Structural Information

Molecular Formula
C16H24N2O4S
SMILES
CCCOC(=O)NCSCNC(=O)OC1=CC=CC(=C1)C(C)C
InChI
InChI=1S/C16H24N2O4S/c1-4-8-21-15(19)17-10-23-11-18-16(20)22-14-7-5-6-13(9-14)12(2)3/h5-7,9,12H,4,8,10-11H2,1-3H3,(H,17,19)(H,18,20)
InChIKey
PLIVPQIZPXZPNR-UHFFFAOYSA-N
Compound name
propyl N-[[(3-propan-2-ylphenoxy)carbonylamino]methylsulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.1457 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.15298 181.8
[M+Na]+ 363.13492 184.6
[M-H]- 339.13842 184.2
[M+NH4]+ 358.17952 194.9
[M+K]+ 379.10886 182.3
[M+H-H2O]+ 323.14296 173.4
[M+HCOO]- 385.14390 198.7
[M+CH3COO]- 399.15955 213.5
[M+Na-2H]- 361.12037 180.3
[M]+ 340.14515 187.1
[M]- 340.14625 187.1
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

No patent data available for this compound.