CID 770001

5-methyl-4-nitrothiophene-2-carboxamide

Structural Information

Molecular Formula
C6H6N2O3S
SMILES
CC1=C(C=C(S1)C(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O3S/c1-3-4(8(10)11)2-5(12-3)6(7)9/h2H,1H3,(H2,7,9)
InChIKey
DFQLMQGFILOBCQ-UHFFFAOYSA-N
Compound name
5-methyl-4-nitrothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

186.00992 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.01720 135.0
[M+Na]+ 208.99914 143.0
[M-H]- 185.00264 139.1
[M+NH4]+ 204.04374 155.7
[M+K]+ 224.97308 136.9
[M+H-H2O]+ 169.00718 134.1
[M+HCOO]- 231.00812 156.5
[M+CH3COO]- 245.02377 175.4
[M+Na-2H]- 206.98459 137.6
[M]+ 186.00937 133.9
[M]- 186.01047 133.9
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