CID 3058745

Sampirtine

Structural Information

Molecular Formula
C12H12FN3
SMILES
C1=CC(=CC=C1CC2=C(N=C(C=C2)N)N)F
InChI
InChI=1S/C12H12FN3/c13-10-4-1-8(2-5-10)7-9-3-6-11(14)16-12(9)15/h1-6H,7H2,(H4,14,15,16)
InChIKey
DUMKNGZKVPFVAR-UHFFFAOYSA-N
Compound name
3-[(4-fluorophenyl)methyl]pyridine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

217.10153 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.108806 146.8
[M+Na]+ 240.090748 155.7
[M-H]- 216.094254 150.7
[M+NH4]+ 235.135353 163.3
[M+K]+ 256.064688 150.6
[M+H-H2O]+ 200.098790 138.0
[M+HCOO]- 262.099731 170.4
[M+CH3COO]- 276.115381 193.3
[M+Na-2H]- 238.076196 152.0
[M]+ 217.10098142 142.5
[M]- 217.10207858 142.5
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.