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]+ 365.08336 182.5
[M+Na]+ 387.06530 188.0
[M-H]- 363.06880 188.6
[M+NH4]+ 382.10990 194.8
[M+K]+ 403.03924 181.7
[M+H-H2O]+ 347.07334 174.8
[M+HCOO]- 409.07428 198.4
[M+CH3COO]- 423.08993 221.0
[M+Na-2H]- 385.05075 183.3
[M]+ 364.07553 184.0
[M]- 364.07663 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.