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 185.0
[M+Na]+ 380.11517 192.0
[M-H]- 356.11867 186.8
[M+NH4]+ 375.15977 194.1
[M+K]+ 396.08911 189.4
[M+H-H2O]+ 340.12321 174.4
[M+HCOO]- 402.12415 190.2
[M+CH3COO]- 416.13980 192.0
[M+Na-2H]- 378.10062 183.2
[M]+ 357.12540 180.6
[M]- 357.12650 180.6
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.