CID 12589304

Schembl1187281

Structural Information

Molecular Formula
C6H5NO3S
SMILES
CC1=C(C=C(S1)C=O)[N+](=O)[O-]
InChI
InChI=1S/C6H5NO3S/c1-4-6(7(9)10)2-5(3-8)11-4/h2-3H,1H3
InChIKey
IBVXCOJZZXPBSN-UHFFFAOYSA-N
Compound name
5-methyl-4-nitrothiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

170.99901 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.00629 131.8
[M+Na]+ 193.98823 143.4
[M+NH4]+ 189.03283 140.3
[M+K]+ 209.96217 140.6
[M-H]- 169.99173 134.2
[M+Na-2H]- 191.97368 136.2
[M]+ 170.99846 134.3
[M]- 170.99956 134.3
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