CID 489653

[5-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid

Structural Information

Molecular Formula
C7H7N5O4S2
SMILES
CN1C(CN=C1C2=NN=C(S2)SC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H7N5O4S2/c1-11-3(12(15)16)2-8-4(11)5-9-10-6(17-5)18-7(13)14/h3H,2H2,1H3,(H,13,14)
InChIKey
CWUABAXQPXSYLU-UHFFFAOYSA-N
Compound name
[5-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.99396 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.00124 156.9
[M+Na]+ 311.98318 165.8
[M-H]- 287.98668 159.0
[M+NH4]+ 307.02778 170.1
[M+K]+ 327.95712 158.4
[M+H-H2O]+ 271.99122 154.8
[M+HCOO]- 333.99216 167.3
[M+CH3COO]- 348.00781 186.8
[M+Na-2H]- 309.96863 157.0
[M]+ 288.99341 157.0
[M]- 288.99451 157.0
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

No patent data available for this compound.