CID 9578678

Brn 5391784

Structural Information

Molecular Formula
C10H12N4O4S2
SMILES
CC(=O)OCCN\1CCS/C1=N/C2=NC=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C10H12N4O4S2/c1-7(15)18-4-2-13-3-5-19-10(13)12-9-11-6-8(20-9)14(16)17/h6H,2-5H2,1H3/b12-10+
InChIKey
KIXJXFRXGDBHEY-ZRDIBKRKSA-N
Compound name
2-[(2E)-2-[(5-nitro-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-3-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.03 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.03728 165.3
[M+Na]+ 339.01922 172.4
[M+NH4]+ 334.06382 171.2
[M+K]+ 354.99316 170.9
[M-H]- 315.02272 167.3
[M+Na-2H]- 337.00467 167.5
[M]+ 316.02945 167.0
[M]- 316.03055 167.0
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.