CID 3033089

1h-indole-3-acetic acid, 2-methyl-, 2-(((2-methylphenyl)amino)thioxomethyl)hydrazide

Structural Information

Molecular Formula
C19H20N4OS
SMILES
CC1=CC=CC=C1NC(=S)NNC(=O)CC2=C(NC3=CC=CC=C32)C
InChI
InChI=1S/C19H20N4OS/c1-12-7-3-5-9-16(12)21-19(25)23-22-18(24)11-15-13(2)20-17-10-6-4-8-14(15)17/h3-10,20H,11H2,1-2H3,(H,22,24)(H2,21,23,25)
InChIKey
PWVKTZCAQDNLRO-UHFFFAOYSA-N
Compound name
1-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-(2-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.13577 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14305 181.8
[M+Na]+ 375.12499 188.8
[M-H]- 351.12849 187.4
[M+NH4]+ 370.16959 195.7
[M+K]+ 391.09893 181.8
[M+H-H2O]+ 335.13303 173.9
[M+HCOO]- 397.13397 200.3
[M+CH3COO]- 411.14962 191.5
[M+Na-2H]- 373.11044 183.8
[M]+ 352.13522 182.6
[M]- 352.13632 182.6
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.