CID 3080496

N-methyl-2'-orthochlorobenzoyl-4'-chloro-2-isothioureidoacetanilide hydrochloride

Structural Information

Molecular Formula
C17H15Cl2N3O2S
SMILES
CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl)C(=O)CSC(=N)N
InChI
InChI=1S/C17H15Cl2N3O2S/c1-22(15(23)9-25-17(20)21)14-7-6-10(18)8-12(14)16(24)11-4-2-3-5-13(11)19/h2-8H,9H2,1H3,(H3,20,21)
InChIKey
UQOABPXHYIRJIU-UHFFFAOYSA-N
Compound name
[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.0262 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.03348 188.0
[M+Na]+ 418.01542 194.4
[M-H]- 394.01892 195.2
[M+NH4]+ 413.06002 200.5
[M+K]+ 433.98936 188.2
[M+H-H2O]+ 378.02346 181.9
[M+HCOO]- 440.02440 197.5
[M+CH3COO]- 454.04005 226.4
[M+Na-2H]- 416.00087 185.5
[M]+ 395.02565 192.3
[M]- 395.02675 192.3
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.