CID 375245

Nsc654634

Structural Information

Molecular Formula
C13H14N4S
SMILES
CSC(=NCCC1=CNC2=CC=CC=C21)NC#N
InChI
InChI=1S/C13H14N4S/c1-18-13(17-9-14)15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,16H,6-7H2,1H3,(H,15,17)
InChIKey
IWXCGOHOFKJLQY-UHFFFAOYSA-N
Compound name
methyl N-cyano-N'-[2-(1H-indol-3-yl)ethyl]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0939 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10118 165.4
[M+Na]+ 281.08312 175.5
[M-H]- 257.08662 168.2
[M+NH4]+ 276.12772 182.1
[M+K]+ 297.05706 169.7
[M+H-H2O]+ 241.09116 151.5
[M+HCOO]- 303.09210 181.6
[M+CH3COO]- 317.10775 207.6
[M+Na-2H]- 279.06857 168.4
[M]+ 258.09335 162.4
[M]- 258.09445 162.4
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.