CID 46854490

Ethylene diamino isosampangine - tfa salt

Structural Information

Molecular Formula
C17H14N4O
SMILES
C1=CC=C2C(=C1)C3=C4C(=NC=C3)C(=CC(=O)C4=N2)NCCN
InChI
InChI=1S/C17H14N4O/c18-6-8-19-13-9-14(22)17-15-11(5-7-20-16(13)15)10-3-1-2-4-12(10)21-17/h1-5,7,9,19H,6,8,18H2
InChIKey
KIVKNLMFDAKDME-UHFFFAOYSA-N
Compound name
12-(2-aminoethylamino)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.11676 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12404 164.8
[M+Na]+ 313.10598 174.8
[M-H]- 289.10948 167.7
[M+NH4]+ 308.15058 180.3
[M+K]+ 329.07992 168.2
[M+H-H2O]+ 273.11402 155.2
[M+HCOO]- 335.11496 184.9
[M+CH3COO]- 349.13061 175.8
[M+Na-2H]- 311.09143 175.9
[M]+ 290.11621 166.5
[M]- 290.11731 166.5
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.