CID 3050781

67026-92-0

Structural Information

Molecular Formula
C13H18N4
SMILES
CCC(C)(C)N=C(NC#N)NC1=CC=CC=C1
InChI
InChI=1S/C13H18N4/c1-4-13(2,3)17-12(15-10-14)16-11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,15,16,17)
InChIKey
CTIWEVBJBPCNSD-UHFFFAOYSA-N
Compound name
1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

230.15315 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.16043 161.5
[M+Na]+ 253.14237 167.6
[M-H]- 229.14587 165.1
[M+NH4]+ 248.18697 177.1
[M+K]+ 269.11631 165.3
[M+H-H2O]+ 213.15041 147.7
[M+HCOO]- 275.15135 182.6
[M+CH3COO]- 289.16700 210.7
[M+Na-2H]- 251.12782 166.8
[M]+ 230.15260 155.0
[M]- 230.15370 155.0
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