CID 135641947

294193-86-5

Structural Information

Molecular Formula
C19H17N5S
SMILES
C1CCC2=C(C1)C3=C(N=CN=C3S2)N/N=C/C4=CNC5=CC=CC=C54
InChI
InChI=1S/C19H17N5S/c1-3-7-15-13(5-1)12(9-20-15)10-23-24-18-17-14-6-2-4-8-16(14)25-19(17)22-11-21-18/h1,3,5,7,9-11,20H,2,4,6,8H2,(H,21,22,24)/b23-10+
InChIKey
AKDKHZVFMAWBFX-AUEPDCJTSA-N
Compound name
N-[(E)-1H-indol-3-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

347.12045 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12773 172.6
[M+Na]+ 370.10967 183.6
[M-H]- 346.11317 179.4
[M+NH4]+ 365.15427 188.9
[M+K]+ 386.08361 175.8
[M+H-H2O]+ 330.11771 164.6
[M+HCOO]- 392.11865 190.3
[M+CH3COO]- 406.13430 183.8
[M+Na-2H]- 368.09512 178.5
[M]+ 347.11990 175.5
[M]- 347.12100 175.5
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

patents stripe