CID 3000477

1-methyl ethyl 2-chloro-5-[[[(1-methylethoxy)thiooxo]methyl]amino]-benzoate

Structural Information

Molecular Formula
C14H18ClNO3S
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)OC(C)C)Cl
InChI
InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)
InChIKey
AXTNFJKQZPETJA-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

38
Patents

315.06958 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07686 169.4
[M+Na]+ 338.05880 175.5
[M-H]- 314.06230 173.1
[M+NH4]+ 333.10340 185.2
[M+K]+ 354.03274 172.0
[M+H-H2O]+ 298.06684 164.0
[M+HCOO]- 360.06778 180.5
[M+CH3COO]- 374.08343 206.8
[M+Na-2H]- 336.04425 166.4
[M]+ 315.06903 175.6
[M]- 315.07013 175.6
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

patents stripe