CID 3075677

Benzoic acid, 4-chloro-2-((4-ethoxyphenyl)amino)-, 2-(aminothioxomethyl)hydrazide

Structural Information

Molecular Formula
C16H17ClN4O2S
SMILES
CCOC1=CC=C(C=C1)NC2=C(C=CC(=C2)Cl)C(=O)NNC(=S)N
InChI
InChI=1S/C16H17ClN4O2S/c1-2-23-12-6-4-11(5-7-12)19-14-9-10(17)3-8-13(14)15(22)20-21-16(18)24/h3-9,19H,2H2,1H3,(H,20,22)(H3,18,21,24)
InChIKey
MJRUSAOLRJYSTR-UHFFFAOYSA-N
Compound name
[[4-chloro-2-(4-ethoxyanilino)benzoyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.07608 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.083356 182.5
[M+Na]+ 387.065298 188.0
[M-H]- 363.068804 188.6
[M+NH4]+ 382.109903 194.8
[M+K]+ 403.039238 181.7
[M+H-H2O]+ 347.073340 174.8
[M+HCOO]- 409.074281 198.4
[M+CH3COO]- 423.089931 221.0
[M+Na-2H]- 385.050746 183.3
[M]+ 364.07553142 184.0
[M]- 364.07662858 184.0
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.