CID 898335

54649-07-9

Structural Information

Molecular Formula
C15H16N4S
SMILES
CC1=C(C2=CC=CC=C2N1)CC3=NNC(=S)N3CC=C
InChI
InChI=1S/C15H16N4S/c1-3-8-19-14(17-18-15(19)20)9-12-10(2)16-13-7-5-4-6-11(12)13/h3-7,16H,1,8-9H2,2H3,(H,18,20)
InChIKey
FWXTZMOAIANYMQ-UHFFFAOYSA-N
Compound name
3-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.10956 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11684 166.4
[M+Na]+ 307.09878 179.4
[M-H]- 283.10228 168.3
[M+NH4]+ 302.14338 182.0
[M+K]+ 323.07272 171.0
[M+H-H2O]+ 267.10682 159.4
[M+HCOO]- 329.10776 180.8
[M+CH3COO]- 343.12341 177.8
[M+Na-2H]- 305.08423 165.1
[M]+ 284.10901 169.2
[M]- 284.11011 169.2
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.