CID 3033093

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

Structural Information

Molecular Formula
C18H17BrN4OS
SMILES
CC1=C(C2=CC=CC=C2N1)CC(=O)NNC(=S)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C18H17BrN4OS/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
ZBFPSJKBVWSQQY-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-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

416.03064 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.03792 179.0
[M+Na]+ 439.01986 180.4
[M+NH4]+ 434.06446 182.5
[M+K]+ 454.99380 180.0
[M-H]- 415.02336 181.6
[M+Na-2H]- 437.00531 182.4
[M]+ 416.03009 178.9
[M]- 416.03119 178.9
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.