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]+ 373.08843 184.8
[M+Na]+ 395.07037 192.9
[M-H]- 371.07387 190.5
[M+NH4]+ 390.11497 198.8
[M+K]+ 411.04431 184.7
[M+H-H2O]+ 355.07841 177.9
[M+HCOO]- 417.07935 199.1
[M+CH3COO]- 431.09500 194.5
[M+Na-2H]- 393.05582 186.8
[M]+ 372.08060 187.5
[M]- 372.08170 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.