CID 28799

Bayer 81174

Structural Information

Molecular Formula
C14H13Cl2N3
SMILES
C1=CC=C(C=C1)CN=C(N)NC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C14H13Cl2N3/c15-12-7-6-11(8-13(12)16)19-14(17)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,17,18,19)
InChIKey
SHIMXAHDYYBUOF-UHFFFAOYSA-N
Compound name
2-benzyl-1-(3,4-dichlorophenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.04865 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.05593 166.9
[M+Na]+ 316.03787 174.7
[M-H]- 292.04137 173.5
[M+NH4]+ 311.08247 183.2
[M+K]+ 332.01181 167.8
[M+H-H2O]+ 276.04591 160.3
[M+HCOO]- 338.04685 184.7
[M+CH3COO]- 352.06250 207.7
[M+Na-2H]- 314.02332 171.2
[M]+ 293.04810 167.8
[M]- 293.04920 167.8
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

patents stripe