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 169.3
[M+Na]+ 339.01922 175.3
[M-H]- 315.02272 175.0
[M+NH4]+ 334.06382 184.6
[M+K]+ 354.99316 168.6
[M+H-H2O]+ 299.02726 166.4
[M+HCOO]- 361.02820 183.6
[M+CH3COO]- 375.04385 197.3
[M+Na-2H]- 337.00467 169.4
[M]+ 316.02945 170.0
[M]- 316.03055 170.0
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.