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

16
Patents

158.99901 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.006286 128.5
[M+Na]+ 181.988228 136.8
[M-H]- 157.991734 131.7
[M+NH4]+ 177.032833 150.2
[M+K]+ 197.962168 130.8
[M+H-H2O]+ 141.996270 128.3
[M+HCOO]- 203.997211 149.6
[M+CH3COO]- 218.012861 164.8
[M+Na-2H]- 179.973676 133.2
[M]+ 158.99846142 128.1
[M]- 158.99955858 128.1
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