CID 375246

Nsc654635

Structural Information

Molecular Formula
C19H19N5
SMILES
C1=CC=C(C=C1)CN=C(NCCC2=CNC3=CC=CC=C32)NC#N
InChI
InChI=1S/C19H19N5/c20-14-24-19(23-12-15-6-2-1-3-7-15)21-11-10-16-13-22-18-9-5-4-8-17(16)18/h1-9,13,22H,10-12H2,(H2,21,23,24)
InChIKey
GRVIIEDQQWILLQ-UHFFFAOYSA-N
Compound name
2-benzyl-1-cyano-3-[2-(1H-indol-3-yl)ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.16403 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.17131 181.0
[M+Na]+ 340.15325 188.5
[M-H]- 316.15675 184.5
[M+NH4]+ 335.19785 193.4
[M+K]+ 356.12719 180.1
[M+H-H2O]+ 300.16129 164.6
[M+HCOO]- 362.16223 201.9
[M+CH3COO]- 376.17788 189.0
[M+Na-2H]- 338.13870 185.9
[M]+ 317.16348 174.4
[M]- 317.16458 174.4
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.