CID 3065376

107831-55-0

Structural Information

Molecular Formula
C17H19N5O2S
SMILES
CN1CCN(CC1)CC(=O)N2C3=CSC=C3C(=O)NC4=C2N=CC=C4
InChI
InChI=1S/C17H19N5O2S/c1-20-5-7-21(8-6-20)9-15(23)22-14-11-25-10-12(14)17(24)19-13-3-2-4-18-16(13)22/h2-4,10-11H,5-9H2,1H3,(H,19,24)
InChIKey
XBEGHFFJTIIWNM-UHFFFAOYSA-N
Compound name
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

357.12595 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.13323 184.4
[M+Na]+ 380.11517 193.9
[M+NH4]+ 375.15977 189.7
[M+K]+ 396.08911 189.3
[M-H]- 356.11867 184.8
[M+Na-2H]- 378.10062 186.5
[M]+ 357.12540 186.1
[M]- 357.12650 186.1
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.