CID 3001518

135813-27-3

Structural Information

Molecular Formula
C16H22ClNO3S
SMILES
CCC(CC)OC(=O)C1=C(C=CC(=C1)NC(=S)OC(C)C)Cl
InChI
InChI=1S/C16H22ClNO3S/c1-5-12(6-2)21-15(19)13-9-11(7-8-14(13)17)18-16(22)20-10(3)4/h7-10,12H,5-6H2,1-4H3,(H,18,22)
InChIKey
KVCDTIGQSGASIP-UHFFFAOYSA-N
Compound name
pentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1009 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10818 178.4
[M+Na]+ 366.09012 183.7
[M-H]- 342.09362 181.8
[M+NH4]+ 361.13472 193.1
[M+K]+ 382.06406 179.7
[M+H-H2O]+ 326.09816 172.6
[M+HCOO]- 388.09910 188.9
[M+CH3COO]- 402.11475 212.7
[M+Na-2H]- 364.07557 174.5
[M]+ 343.10035 185.3
[M]- 343.10145 185.3
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.