CID 3074865

Lm-2616

Structural Information

Molecular Formula
C17H21N5S
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=NC(=N3)C)N4CCN(CC4)C)C
InChI
InChI=1S/C17H21N5S/c1-10-9-11(2)18-17-13(10)14-15(23-17)16(20-12(3)19-14)22-7-5-21(4)6-8-22/h9H,5-8H2,1-4H3
InChIKey
HSTHOCUEWWTCHD-UHFFFAOYSA-N
Compound name
4,11,13-trimethyl-6-(4-methylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

327.15176 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.159036 180.5
[M+Na]+ 350.140978 192.8
[M-H]- 326.144484 183.3
[M+NH4]+ 345.185583 193.3
[M+K]+ 366.114918 185.5
[M+H-H2O]+ 310.149020 171.1
[M+HCOO]- 372.149961 189.8
[M+CH3COO]- 386.165611 190.4
[M+Na-2H]- 348.126426 180.2
[M]+ 327.15121142 183.5
[M]- 327.15230858 183.5
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