CID 5351400

Uc581

Structural Information

Molecular Formula
C14H19ClN2O2S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)/C=N/OC(C)C
InChI
InChI=1S/C14H19ClN2O2S/c1-9(2)18-14(20)17-12-5-6-13(15)11(7-12)8-16-19-10(3)4/h5-10H,1-4H3,(H,17,20)/b16-8+
InChIKey
PAALNFGWMCOSOL-LZYBPNLTSA-N
Compound name
O-propan-2-yl N-[4-chloro-3-[(E)-propan-2-yloxyiminomethyl]phenyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

314.08557 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.09285 172.0
[M+Na]+ 337.07479 178.2
[M-H]- 313.07829 176.9
[M+NH4]+ 332.11939 188.4
[M+K]+ 353.04873 174.2
[M+H-H2O]+ 297.08283 165.8
[M+HCOO]- 359.08377 186.3
[M+CH3COO]- 373.09942 211.3
[M+Na-2H]- 335.06024 170.7
[M]+ 314.08502 178.4
[M]- 314.08612 178.4
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

No patent data available for this compound.