CID 5645320

((4-chloro-benzenesulfonylimino)-phenyl-methyl)-thiocarbamic acid o-ethyl ester

Structural Information

Molecular Formula
C16H15ClN2O3S2
SMILES
CCOC(=S)N/C(=N/S(=O)(=O)C1=CC=C(C=C1)Cl)/C2=CC=CC=C2
InChI
InChI=1S/C16H15ClN2O3S2/c1-2-22-16(23)18-15(12-6-4-3-5-7-12)19-24(20,21)14-10-8-13(17)9-11-14/h3-11H,2H2,1H3,(H,18,19,23)
InChIKey
LJXFUHJPSZUTAQ-UHFFFAOYSA-N
Compound name
O-ethyl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.02127 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.02855 185.0
[M+Na]+ 405.01049 191.5
[M-H]- 381.01399 192.4
[M+NH4]+ 400.05509 197.9
[M+K]+ 420.98443 184.6
[M+H-H2O]+ 365.01853 177.9
[M+HCOO]- 427.01947 194.5
[M+CH3COO]- 441.03512 215.4
[M+Na-2H]- 402.99594 187.1
[M]+ 382.02072 189.8
[M]- 382.02182 189.8
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.