CID 11837140

40045-50-9

Structural Information

Molecular Formula
C5H3N5O2S3
SMILES
C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]
InChI
InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)
InChIKey
NQQBNZBOOHHVQP-UHFFFAOYSA-N
Compound name
5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

116
Patents

260.9449 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.95218 144.5
[M+Na]+ 283.93412 155.9
[M-H]- 259.93762 148.4
[M+NH4]+ 278.97872 160.3
[M+K]+ 299.90806 145.9
[M+H-H2O]+ 243.94216 142.6
[M+HCOO]- 305.94310 155.7
[M+CH3COO]- 319.95875 185.5
[M+Na-2H]- 281.91957 147.2
[M]+ 260.94435 143.7
[M]- 260.94545 143.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe