CID 3086823

2h-benzimidazole-2-thione, 1,3-dihydro-1,3-bis(hydroxymethyl)-5-nitro-

Structural Information

Molecular Formula
C9H9N3O4S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])N(C(=S)N2CO)CO
InChI
InChI=1S/C9H9N3O4S/c13-4-10-7-2-1-6(12(15)16)3-8(7)11(5-14)9(10)17/h1-3,13-14H,4-5H2
InChIKey
SSAVODRNAVPFAK-UHFFFAOYSA-N
Compound name
1,3-bis(hydroxymethyl)-5-nitrobenzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.03137 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.03865 150.1
[M+Na]+ 278.02059 162.6
[M+NH4]+ 273.06519 156.5
[M+K]+ 293.99453 160.5
[M-H]- 254.02409 150.7
[M+Na-2H]- 276.00604 153.2
[M]+ 255.03082 152.1
[M]- 255.03192 152.1
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.