CID 3074560

159418-11-8

Structural Information

Molecular Formula
C18H17N7O2S
SMILES
CCOC(=O)C1=C(N(N=C1SC)C2=NC=NC3=C2N=NC4=C(C=CC=C43)C)N
InChI
InChI=1S/C18H17N7O2S/c1-4-27-18(26)11-15(19)25(24-17(11)28-3)16-14-13(20-8-21-16)10-7-5-6-9(2)12(10)22-23-14/h5-8H,4,19H2,1-3H3
InChIKey
KBFOHWYBDVFUCZ-UHFFFAOYSA-N
Compound name
ethyl 5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.11646 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.12374 195.2
[M+Na]+ 418.10568 208.4
[M-H]- 394.10918 197.6
[M+NH4]+ 413.15028 203.1
[M+K]+ 434.07962 200.7
[M+H-H2O]+ 378.11372 185.6
[M+HCOO]- 440.11466 206.9
[M+CH3COO]- 454.13031 204.3
[M+Na-2H]- 416.09113 197.1
[M]+ 395.11591 202.8
[M]- 395.11701 202.8
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.