CID 3033088

Brn 4551332

Structural Information

Molecular Formula
C18H18N4OS
SMILES
CC1=C(C2=CC=CC=C2N1)CC(=O)NNC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C18H18N4OS/c1-12-15(14-9-5-6-10-16(14)19-12)11-17(23)21-22-18(24)20-13-7-3-2-4-8-13/h2-10,19H,11H2,1H3,(H,21,23)(H2,20,22,24)
InChIKey
PEFKHSSQWUWSOD-UHFFFAOYSA-N
Compound name
1-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.12012 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12740 176.5
[M+Na]+ 361.10934 183.1
[M-H]- 337.11284 181.9
[M+NH4]+ 356.15394 190.7
[M+K]+ 377.08328 176.3
[M+H-H2O]+ 321.11738 168.6
[M+HCOO]- 383.11832 195.4
[M+CH3COO]- 397.13397 186.4
[M+Na-2H]- 359.09479 179.8
[M]+ 338.11957 176.6
[M]- 338.12067 176.6
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.