CID 9554695

Uc77

Structural Information

Molecular Formula
C16H17ClN2OS2
SMILES
CC1=C(SC=C1)C(=S)NC2=CC(=C(C=C2)Cl)/C=N/OC(C)C
InChI
InChI=1S/C16H17ClN2OS2/c1-10(2)20-18-9-12-8-13(4-5-14(12)17)19-16(21)15-11(3)6-7-22-15/h4-10H,1-3H3,(H,19,21)/b18-9+
InChIKey
RESAKFVTQFLGFK-GIJQJNRQSA-N
Compound name
N-[4-chloro-3-[(E)-propan-2-yloxyiminomethyl]phenyl]-3-methylthiophene-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

352.0471 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.05438 181.2
[M+Na]+ 375.03632 189.2
[M-H]- 351.03982 189.4
[M+NH4]+ 370.08092 198.1
[M+K]+ 391.01026 182.3
[M+H-H2O]+ 335.04436 175.0
[M+HCOO]- 397.04530 192.0
[M+CH3COO]- 411.06095 215.8
[M+Na-2H]- 373.02177 178.1
[M]+ 352.04655 187.2
[M]- 352.04765 187.2
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