CID 45083991

(5-nitrothiophen-3-yl)methanol

Structural Information

Molecular Formula
C5H5NO3S
SMILES
C1=C(SC=C1CO)[N+](=O)[O-]
InChI
InChI=1S/C5H5NO3S/c7-2-4-1-5(6(8)9)10-3-4/h1,3,7H,2H2
InChIKey
MEFGIBFSOQRRAZ-UHFFFAOYSA-N
Compound name
(5-nitrothiophen-3-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

158.99901 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.00629 127.2
[M+Na]+ 181.98823 138.1
[M+NH4]+ 177.03283 135.9
[M+K]+ 197.96217 135.8
[M-H]- 157.99173 129.4
[M+Na-2H]- 179.97368 131.7
[M]+ 158.99846 129.5
[M]- 158.99956 129.5
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