CID 3033092

Brn 0450604

Structural Information

Molecular Formula
C18H17ClN4OS
SMILES
CC1=C(C2=CC=CC=C2N1)CC(=O)NNC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H17ClN4OS/c1-11-15(14-4-2-3-5-16(14)20-11)10-17(24)22-23-18(25)21-13-8-6-12(19)7-9-13/h2-9,20H,10H2,1H3,(H,22,24)(H2,21,23,25)
InChIKey
MWAYGJNIZZIRHK-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.08115 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.088426 184.8
[M+Na]+ 395.070368 192.9
[M-H]- 371.073874 190.5
[M+NH4]+ 390.114973 198.8
[M+K]+ 411.044308 184.7
[M+H-H2O]+ 355.078410 177.9
[M+HCOO]- 417.079351 199.1
[M+CH3COO]- 431.095001 194.5
[M+Na-2H]- 393.055816 186.8
[M]+ 372.08060142 187.5
[M]- 372.08169858 187.5
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.