CID 13949280

2-methyl-5-nitrothiophene

Structural Information

Molecular Formula
C5H5NO2S
SMILES
CC1=CC=C(S1)[N+](=O)[O-]
InChI
InChI=1S/C5H5NO2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3
InChIKey
BHCPVWDLDWXIFJ-UHFFFAOYSA-N
Compound name
2-methyl-5-nitrothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

192
Patents

143.0041 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.011376 125.3
[M+Na]+ 165.993318 134.3
[M-H]- 141.996824 130.0
[M+NH4]+ 161.037923 148.5
[M+K]+ 181.967258 128.9
[M+H-H2O]+ 126.001360 125.0
[M+HCOO]- 188.002301 147.6
[M+CH3COO]- 202.017951 165.8
[M+Na-2H]- 163.978766 130.2
[M]+ 143.00355142 125.4
[M]- 143.00464858 125.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe