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]+ 328.15904 180.5
[M+Na]+ 350.14098 192.8
[M-H]- 326.14448 183.3
[M+NH4]+ 345.18558 193.3
[M+K]+ 366.11492 185.5
[M+H-H2O]+ 310.14902 171.1
[M+HCOO]- 372.14996 189.8
[M+CH3COO]- 386.16561 190.4
[M+Na-2H]- 348.12643 180.2
[M]+ 327.15121 183.5
[M]- 327.15231 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