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 180.2
[M+Na]+ 439.01986 190.1
[M-H]- 415.02336 188.0
[M+NH4]+ 434.06446 195.2
[M+K]+ 454.99380 175.1
[M+H-H2O]+ 399.02790 177.9
[M+HCOO]- 461.02884 196.7
[M+CH3COO]- 475.04449 191.6
[M+Na-2H]- 437.00531 184.1
[M]+ 416.03009 198.9
[M]- 416.03119 198.9
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.