CID 516587

56044-17-8

Structural Information

Molecular Formula
C17H17N5O2S
SMILES
C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC4=C(C=C3)N=C(N=C4N)N
InChI
InChI=1S/C17H17N5O2S/c18-16-14-9-13(5-6-15(14)20-17(19)21-16)25(23,24)22-8-7-11-3-1-2-4-12(11)10-22/h1-6,9H,7-8,10H2,(H4,18,19,20,21)
InChIKey
YBAKFGRONMKSCX-UHFFFAOYSA-N
Compound name
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.1103 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.11758 180.0
[M+Na]+ 378.09952 188.8
[M-H]- 354.10302 183.4
[M+NH4]+ 373.14412 190.1
[M+K]+ 394.07346 181.7
[M+H-H2O]+ 338.10756 170.8
[M+HCOO]- 400.10850 190.9
[M+CH3COO]- 414.12415 188.7
[M+Na-2H]- 376.08497 186.6
[M]+ 355.10975 178.1
[M]- 355.11085 178.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.