CID 3001552

165549-98-4

Structural Information

Molecular Formula
C18H26ClNO3S
SMILES
CC(C)C(C(C)C)OC(=O)C1=C(C=CC(=C1)NC(=S)OC(C)C)Cl
InChI
InChI=1S/C18H26ClNO3S/c1-10(2)16(11(3)4)23-17(21)14-9-13(7-8-15(14)19)20-18(24)22-12(5)6/h7-12,16H,1-6H3,(H,20,24)
InChIKey
LHZMIBSXENLDCU-UHFFFAOYSA-N
Compound name
2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

371.1322 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13948 185.6
[M+Na]+ 394.12142 189.5
[M-H]- 370.12492 188.7
[M+NH4]+ 389.16602 199.0
[M+K]+ 410.09536 186.2
[M+H-H2O]+ 354.12946 179.9
[M+HCOO]- 416.13040 193.4
[M+CH3COO]- 430.14605 220.4
[M+Na-2H]- 392.10687 178.8
[M]+ 371.13165 192.2
[M]- 371.13275 192.2
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.