CID 24847197

Brn 4516233

Structural Information

Molecular Formula
C14H9ClN4S
SMILES
C1C2=NN=C(N2C3=C(S1)C=C(C=C3)Cl)C4=CN=CC=C4
InChI
InChI=1S/C14H9ClN4S/c15-10-3-4-11-12(6-10)20-8-13-17-18-14(19(11)13)9-2-1-5-16-7-9/h1-7H,8H2
InChIKey
HLUSMLJTGPRKHP-UHFFFAOYSA-N
Compound name
7-chloro-1-pyridin-3-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

300.02365 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.03093 163.6
[M+Na]+ 323.01287 176.3
[M-H]- 299.01637 167.3
[M+NH4]+ 318.05747 178.9
[M+K]+ 338.98681 168.9
[M+H-H2O]+ 283.02091 154.8
[M+HCOO]- 345.02185 172.2
[M+CH3COO]- 359.03750 175.0
[M+Na-2H]- 320.99832 167.9
[M]+ 300.02310 167.2
[M]- 300.02420 167.2
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.