CID 208282

31898-41-6

Structural Information

Molecular Formula
C9H6N2O3S2
SMILES
CC(=O)C1=CSC(=N1)C2=CC=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C9H6N2O3S2/c1-5(12)6-4-15-9(10-6)7-2-3-8(16-7)11(13)14/h2-4H,1H3
InChIKey
AVTRLXYDXJLMQR-UHFFFAOYSA-N
Compound name
1-[2-(5-nitrothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.98198 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.98926 153.8
[M+Na]+ 276.97120 163.8
[M-H]- 252.97470 161.0
[M+NH4]+ 272.01580 172.9
[M+K]+ 292.94514 156.2
[M+H-H2O]+ 236.97924 152.4
[M+HCOO]- 298.98018 171.0
[M+CH3COO]- 312.99583 183.8
[M+Na-2H]- 274.95665 154.5
[M]+ 253.98143 156.4
[M]- 253.98253 156.4
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

patents stripe