CID 3001510

135812-36-1

Structural Information

Molecular Formula
C16H22ClNO3S
SMILES
CCCCCOC(=S)NC1=CC(=C(C=C1)Cl)C(=O)OC(C)C
InChI
InChI=1S/C16H22ClNO3S/c1-4-5-6-9-20-16(22)18-12-7-8-14(17)13(10-12)15(19)21-11(2)3/h7-8,10-11H,4-6,9H2,1-3H3,(H,18,22)
InChIKey
WUYOWHZRZOMGMX-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-(pentoxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
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 178.9
[M+Na]+ 366.09012 184.5
[M-H]- 342.09362 182.2
[M+NH4]+ 361.13472 193.7
[M+K]+ 382.06406 179.9
[M+H-H2O]+ 326.09816 172.9
[M+HCOO]- 388.09910 190.4
[M+CH3COO]- 402.11475 211.8
[M+Na-2H]- 364.07557 176.0
[M]+ 343.10035 186.4
[M]- 343.10145 186.4
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

patents stripe