CID 3033096

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

Structural Information

Molecular Formula
C16H22N4OS
SMILES
CCCCNC(=S)NNC(=O)CC1=C(NC2=CC=CC=C21)C
InChI
InChI=1S/C16H22N4OS/c1-3-4-9-17-16(22)20-19-15(21)10-13-11(2)18-14-8-6-5-7-12(13)14/h5-8,18H,3-4,9-10H2,1-2H3,(H,19,21)(H2,17,20,22)
InChIKey
MWPLPQKJDAPXQR-UHFFFAOYSA-N
Compound name
1-butyl-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

318.15143 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15871 174.4
[M+Na]+ 341.14065 180.3
[M-H]- 317.14415 176.3
[M+NH4]+ 336.18525 189.8
[M+K]+ 357.11459 174.5
[M+H-H2O]+ 301.14869 167.0
[M+HCOO]- 363.14963 192.3
[M+CH3COO]- 377.16528 210.2
[M+Na-2H]- 339.12610 175.8
[M]+ 318.15088 175.9
[M]- 318.15198 175.9
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.