CID 3005142

Nsc677192

Structural Information

Molecular Formula
C9H7N5OS4
SMILES
CC1=CC(=O)N2C(=N1)SC(=N2)CSC3=NNC(=S)S3
InChI
InChI=1S/C9H7N5OS4/c1-4-2-6(15)14-7(10-4)18-5(13-14)3-17-9-12-11-8(16)19-9/h2H,3H2,1H3,(H,11,16)
InChIKey
SMSXLUPENSZBPL-UHFFFAOYSA-N
Compound name
7-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.95334 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.96062 163.1
[M+Na]+ 351.94256 180.2
[M-H]- 327.94606 164.4
[M+NH4]+ 346.98716 176.7
[M+K]+ 367.91650 170.0
[M+H-H2O]+ 311.95060 160.5
[M+HCOO]- 373.95154 164.4
[M+CH3COO]- 387.96719 173.7
[M+Na-2H]- 349.92801 161.9
[M]+ 328.95279 166.3
[M]- 328.95389 166.3
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.