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

12
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 128.5
[M+Na]+ 181.98823 136.8
[M-H]- 157.99173 131.7
[M+NH4]+ 177.03283 150.2
[M+K]+ 197.96217 130.8
[M+H-H2O]+ 141.99627 128.3
[M+HCOO]- 203.99721 149.6
[M+CH3COO]- 218.01286 164.8
[M+Na-2H]- 179.97368 133.2
[M]+ 158.99846 128.1
[M]- 158.99956 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