CID 321836

Nsc275971

Structural Information

Molecular Formula
C16H13ClN2O2S2
SMILES
CCOC(=O)NC1=CC2=C(C=C1)N=C(S2)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H13ClN2O2S2/c1-2-21-15(20)18-11-5-8-13-14(9-11)23-16(19-13)22-12-6-3-10(17)4-7-12/h3-9H,2H2,1H3,(H,18,20)
InChIKey
AMNADWIXFLTXEV-UHFFFAOYSA-N
Compound name
ethyl N-[2-(4-chlorophenyl)sulfanyl-1,3-benzothiazol-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

364.0107 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.01798 178.1
[M+Na]+ 386.99992 189.2
[M-H]- 363.00342 185.3
[M+NH4]+ 382.04452 194.2
[M+K]+ 402.97386 182.0
[M+H-H2O]+ 347.00796 172.3
[M+HCOO]- 409.00890 188.3
[M+CH3COO]- 423.02455 189.5
[M+Na-2H]- 384.98537 179.6
[M]+ 364.01015 186.8
[M]- 364.01125 186.8
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