CID 3004344

Nsc646818

Structural Information

Molecular Formula
C12H9N5O4S2
SMILES
C1=CC=C2C(=C1)NC(=O)C(S2=O)C(=O)C(=O)NC3=NC(=S)NN3
InChI
InChI=1S/C12H9N5O4S2/c18-7(9(19)14-11-15-12(22)17-16-11)8-10(20)13-5-3-1-2-4-6(5)23(8)21/h1-4,8H,(H,13,20)(H3,14,15,16,17,19,22)
InChIKey
HKGYJZNTRDWZLP-UHFFFAOYSA-N
Compound name
2-(1,3-dioxo-4H-1lambda4,4-benzothiazin-2-yl)-2-oxo-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.00958 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.01686 172.6
[M+Na]+ 373.99880 181.3
[M-H]- 350.00230 171.4
[M+NH4]+ 369.04340 181.4
[M+K]+ 389.97274 173.1
[M+H-H2O]+ 334.00684 166.8
[M+HCOO]- 396.00778 176.3
[M+CH3COO]- 410.02343 180.2
[M+Na-2H]- 371.98425 171.9
[M]+ 351.00903 170.1
[M]- 351.01013 170.1
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.