CID 24847199

Brn 4516605

Structural Information

Molecular Formula
C13H8ClN3S2
SMILES
C1C2=NN=C(N2C3=C(S1)C=C(C=C3)Cl)C4=CC=CS4
InChI
InChI=1S/C13H8ClN3S2/c14-8-3-4-9-11(6-8)19-7-12-15-16-13(17(9)12)10-2-1-5-18-10/h1-6H,7H2
InChIKey
WWONTZZVVXTNMH-UHFFFAOYSA-N
Compound name
7-chloro-1-thiophen-2-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.9848 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.99208 162.5
[M+Na]+ 327.97402 177.8
[M-H]- 303.97752 169.0
[M+NH4]+ 323.01862 182.0
[M+K]+ 343.94796 171.0
[M+H-H2O]+ 287.98206 157.5
[M+HCOO]- 349.98300 170.6
[M+CH3COO]- 363.99865 175.6
[M+Na-2H]- 325.95947 163.6
[M]+ 304.98425 169.5
[M]- 304.98535 169.5
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

No patent data available for this compound.