CID 5271134

3-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]propan-1-ol

Structural Information

Molecular Formula
C19H19N5O
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3C4=C2N=C(N=N4)NCCCO
InChI
InChI=1S/C19H19N5O/c25-12-6-11-20-19-21-18-17(22-23-19)15-9-4-5-10-16(15)24(18)13-14-7-2-1-3-8-14/h1-5,7-10,25H,6,11-13H2,(H,20,21,23)
InChIKey
KXSWBHCGIDVXGE-UHFFFAOYSA-N
Compound name
3-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.15897 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.16625 177.8
[M+Na]+ 356.14819 187.2
[M-H]- 332.15169 180.2
[M+NH4]+ 351.19279 188.9
[M+K]+ 372.12213 179.4
[M+H-H2O]+ 316.15623 166.8
[M+HCOO]- 378.15717 196.4
[M+CH3COO]- 392.17282 187.4
[M+Na-2H]- 354.13364 185.5
[M]+ 333.15842 180.3
[M]- 333.15952 180.3
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.