CID 3033094

1h-indole-3-acetic acid, 2-methyl-, 2-(((4-iodophenyl)amino)thioxomethyl)hydrazide

Structural Information

Molecular Formula
C18H17IN4OS
SMILES
CC1=C(C2=CC=CC=C2N1)CC(=O)NNC(=S)NC3=CC=C(C=C3)I
InChI
InChI=1S/C18H17IN4OS/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
APHDXACZRSOUMH-UHFFFAOYSA-N
Compound name
1-(4-iodophenyl)-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

464.01678 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.02406 200.9
[M+Na]+ 487.00600 203.5
[M+NH4]+ 482.05060 203.3
[M+K]+ 502.97994 199.4
[M-H]- 463.00950 198.9
[M+Na-2H]- 484.99145 193.7
[M]+ 464.01623 199.8
[M]- 464.01733 199.8
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.