CID 3059816

2-isopropoxyphenyl (methyl)(n-butylthiosulfinyl)carbamate

Structural Information

Molecular Formula
C15H23NO4S2
SMILES
CCCCSS(=O)N(C)C(=O)OC1=CC=CC=C1OC(C)C
InChI
InChI=1S/C15H23NO4S2/c1-5-6-11-21-22(18)16(4)15(17)20-14-10-8-7-9-13(14)19-12(2)3/h7-10,12H,5-6,11H2,1-4H3
InChIKey
JKEOMTAQGOOEEG-UHFFFAOYSA-N
Compound name
(2-propan-2-yloxyphenyl) N-butylsulfanylsulfinyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

345.10684 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11412 179.1
[M+Na]+ 368.09606 182.8
[M-H]- 344.09956 182.6
[M+NH4]+ 363.14066 192.9
[M+K]+ 384.07000 180.4
[M+H-H2O]+ 328.10410 171.1
[M+HCOO]- 390.10504 189.7
[M+CH3COO]- 404.12069 214.3
[M+Na-2H]- 366.08151 175.8
[M]+ 345.10629 186.9
[M]- 345.10739 186.9
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