CID 53325874

A-804598

Structural Information

Molecular Formula
C19H17N5
SMILES
C[C@@H](C1=CC=CC=C1)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3
InChI
InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1
InChIKey
PQYCRDPLPKGSME-AWEZNQCLSA-N
Compound name
1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

15
Patents

315.1484 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15568 181.5
[M+Na]+ 338.13762 188.2
[M-H]- 314.14112 185.7
[M+NH4]+ 333.18222 192.7
[M+K]+ 354.11156 181.0
[M+H-H2O]+ 298.14566 164.8
[M+HCOO]- 360.14660 200.7
[M+CH3COO]- 374.16225 189.2
[M+Na-2H]- 336.12307 187.1
[M]+ 315.14785 173.8
[M]- 315.14895 173.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe