CID 5271124

3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]propyl propanoate

Structural Information

Molecular Formula
C16H19N5O2
SMILES
CCC(=O)OCCCNC1=NC2=C(C3=CC=CC=C3N2C)N=N1
InChI
InChI=1S/C16H19N5O2/c1-3-13(22)23-10-6-9-17-16-18-15-14(19-20-16)11-7-4-5-8-12(11)21(15)2/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,17,18,20)
InChIKey
TZXGJHOVZHMESW-UHFFFAOYSA-N
Compound name
3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]propyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.15387 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16115 174.2
[M+Na]+ 336.14309 183.8
[M-H]- 312.14659 174.9
[M+NH4]+ 331.18769 187.2
[M+K]+ 352.11703 178.9
[M+H-H2O]+ 296.15113 164.2
[M+HCOO]- 358.15207 193.4
[M+CH3COO]- 372.16772 209.9
[M+Na-2H]- 334.12854 180.3
[M]+ 313.15332 180.1
[M]- 313.15442 180.1
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.