CID 3001538

(3-methyloxetan-3-yl) 2-chloro-5-(isopropoxycarbothioylamino)benzoate

Structural Information

Molecular Formula
C15H18ClNO4S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)C(=O)OC2(COC2)C
InChI
InChI=1S/C15H18ClNO4S/c1-9(2)20-14(22)17-10-4-5-12(16)11(6-10)13(18)21-15(3)7-19-8-15/h4-6,9H,7-8H2,1-3H3,(H,17,22)
InChIKey
KMMFOSHFEKYZBE-UHFFFAOYSA-N
Compound name
(3-methyloxetan-3-yl) 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.0645 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.07178 172.1
[M+Na]+ 366.05372 175.9
[M-H]- 342.05722 178.6
[M+NH4]+ 361.09832 180.3
[M+K]+ 382.02766 177.1
[M+H-H2O]+ 326.06176 160.7
[M+HCOO]- 388.06270 181.4
[M+CH3COO]- 402.07835 211.4
[M+Na-2H]- 364.03917 171.7
[M]+ 343.06395 186.6
[M]- 343.06505 186.6
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.