CID 13826585

Schembl2453601

Structural Information

Molecular Formula
C12H9N5O2S3
SMILES
CO/N=C(\C1=NSC(=N1)N)/C(=O)SC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C12H9N5O2S3/c1-19-16-8(9-15-11(13)22-17-9)10(18)21-12-14-6-4-2-3-5-7(6)20-12/h2-5H,1H3,(H2,13,15,17)/b16-8+
InChIKey
XJESSAAEFWMELV-LZYBPNLTSA-N
Compound name
S-(1,3-benzothiazol-2-yl) (2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

350.99185 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.99913 172.8
[M+Na]+ 373.98107 184.5
[M-H]- 349.98457 178.3
[M+NH4]+ 369.02567 187.7
[M+K]+ 389.95501 178.5
[M+H-H2O]+ 333.98911 167.2
[M+HCOO]- 395.99005 182.6
[M+CH3COO]- 410.00570 183.7
[M+Na-2H]- 371.96652 173.7
[M]+ 350.99130 178.5
[M]- 350.99240 178.5
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

patents stripe