CID 4419177

N-(2,2-dichloro-1-{[(4-iodoanilino)carbothioyl]amino}ethyl)-4-methylbenzamide

Structural Information

Molecular Formula
C17H16Cl2IN3OS
SMILES
CC1=CC=C(C=C1)C(=O)NC(C(Cl)Cl)NC(=S)NC2=CC=C(C=C2)I
InChI
InChI=1S/C17H16Cl2IN3OS/c1-10-2-4-11(5-3-10)16(24)22-15(14(18)19)23-17(25)21-13-8-6-12(20)7-9-13/h2-9,14-15H,1H3,(H,22,24)(H2,21,23,25)
InChIKey
RWVISMGKQNXELQ-UHFFFAOYSA-N
Compound name
N-[2,2-dichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.9436 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.95088 201.8
[M+Na]+ 529.93282 199.6
[M-H]- 505.93632 200.3
[M+NH4]+ 524.97742 209.0
[M+K]+ 545.90676 198.5
[M+H-H2O]+ 489.94086 191.8
[M+HCOO]- 551.94180 205.4
[M+CH3COO]- 565.95745 230.0
[M+Na-2H]- 527.91827 188.3
[M]+ 506.94305 201.2
[M]- 506.94415 201.2
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.