CID 3065377

107831-56-1

Structural Information

Molecular Formula
C18H21N5O2S
SMILES
CC1=C2C(=CS1)C(=O)NC3=C(N2C(=O)CN4CCN(CC4)C)N=CC=C3
InChI
InChI=1S/C18H21N5O2S/c1-12-16-13(11-26-12)18(25)20-14-4-3-5-19-17(14)23(16)15(24)10-22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,20,25)
InChIKey
PWSWWHKEORIBPY-UHFFFAOYSA-N
Compound name
4-methyl-2-[2-(4-methylpiperazin-1-yl)acetyl]-5-thia-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,11,13-pentaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.1416 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.14888 189.9
[M+Na]+ 394.13082 197.2
[M-H]- 370.13432 191.8
[M+NH4]+ 389.17542 198.7
[M+K]+ 410.10476 194.5
[M+H-H2O]+ 354.13886 179.4
[M+HCOO]- 416.13980 194.7
[M+CH3COO]- 430.15545 196.8
[M+Na-2H]- 392.11627 187.0
[M]+ 371.14105 186.2
[M]- 371.14215 186.2
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.