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]+ 317.07213 170.2
[M+Na]+ 339.05407 176.1
[M-H]- 315.05757 173.8
[M+NH4]+ 334.09867 185.6
[M+K]+ 355.02801 172.2
[M+H-H2O]+ 299.06211 164.3
[M+HCOO]- 361.06305 183.5
[M+CH3COO]- 375.07870 208.0
[M+Na-2H]- 337.03952 169.2
[M]+ 316.06430 175.7
[M]- 316.06540 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.