CID 24847195

Brn 4565748

Structural Information

Molecular Formula
C15H9ClN4O2S
SMILES
C1C2=NN=C(N2C3=C(S1)C=C(C=C3)Cl)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C15H9ClN4O2S/c16-10-3-6-12-13(7-10)23-8-14-17-18-15(19(12)14)9-1-4-11(5-2-9)20(21)22/h1-7H,8H2
InChIKey
DWLXSZCWQBQQPD-UHFFFAOYSA-N
Compound name
7-chloro-1-(4-nitrophenyl)-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

344.0135 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.02078 172.7
[M+Na]+ 367.00272 182.3
[M-H]- 343.00622 177.7
[M+NH4]+ 362.04732 186.2
[M+K]+ 382.97666 171.8
[M+H-H2O]+ 327.01076 168.8
[M+HCOO]- 389.01170 182.9
[M+CH3COO]- 403.02735 202.4
[M+Na-2H]- 364.98817 178.6
[M]+ 344.01295 174.6
[M]- 344.01405 174.6
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.