CID 3066393

110225-75-7

Structural Information

Molecular Formula
C17H22N6O3S
SMILES
CN1CCN(CC1)CCCN2C(=O)N3C(=N2)CSC4=C3C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H22N6O3S/c1-19-7-9-20(10-8-19)5-2-6-21-17(24)22-14-11-13(23(25)26)3-4-15(14)27-12-16(22)18-21/h3-4,11H,2,5-10,12H2,1H3
InChIKey
YNLYYKBZHVMAQV-UHFFFAOYSA-N
Compound name
2-[3-(4-methylpiperazin-1-yl)propyl]-8-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.1474 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.15468 189.3
[M+Na]+ 413.13662 195.4
[M-H]- 389.14012 190.9
[M+NH4]+ 408.18122 197.2
[M+K]+ 429.11056 185.4
[M+H-H2O]+ 373.14466 183.5
[M+HCOO]- 435.14560 197.0
[M+CH3COO]- 449.16125 213.9
[M+Na-2H]- 411.12207 192.0
[M]+ 390.14685 187.3
[M]- 390.14795 187.3
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.