CID 3002225

O-isopropyl n-[4-chloro-3-(2-hydroxyiminopropoxy)phenyl]carbamothioate

Structural Information

Molecular Formula
C13H17ClN2O3S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)OCC(=NO)C
InChI
InChI=1S/C13H17ClN2O3S/c1-8(2)19-13(20)15-10-4-5-11(14)12(6-10)18-7-9(3)16-17/h4-6,8,17H,7H2,1-3H3,(H,15,20)
InChIKey
DNDFHRPIWPBNIZ-UHFFFAOYSA-N
Compound name
O-propan-2-yl N-[4-chloro-3-(2-hydroxyiminopropoxy)phenyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.06485 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.072126 170.2
[M+Na]+ 339.054068 176.1
[M-H]- 315.057574 173.8
[M+NH4]+ 334.098673 185.6
[M+K]+ 355.028008 172.2
[M+H-H2O]+ 299.062110 164.3
[M+HCOO]- 361.063051 183.5
[M+CH3COO]- 375.078701 208.0
[M+Na-2H]- 337.039516 169.2
[M]+ 316.06430142 175.7
[M]- 316.06539858 175.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.