CID 3001547

165549-91-7

Structural Information

Molecular Formula
C14H18ClNO4S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)OC(=O)OC(C)C
InChI
InChI=1S/C14H18ClNO4S/c1-8(2)18-13(21)16-10-5-6-11(15)12(7-10)20-14(17)19-9(3)4/h5-9H,1-4H3,(H,16,21)
InChIKey
AQSIBZSWJPOYIN-UHFFFAOYSA-N
Compound name
[2-chloro-5-(propan-2-yloxycarbothioylamino)phenyl] propan-2-yl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.0645 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07178 172.4
[M+Na]+ 354.05372 178.5
[M-H]- 330.05722 176.2
[M+NH4]+ 349.09832 187.6
[M+K]+ 370.02766 175.6
[M+H-H2O]+ 314.06176 166.9
[M+HCOO]- 376.06270 183.8
[M+CH3COO]- 390.07835 208.3
[M+Na-2H]- 352.03917 169.7
[M]+ 331.06395 180.0
[M]- 331.06505 180.0
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

No patent data available for this compound.