CID 2759778

91076-99-2

Structural Information

Molecular Formula
C12H10N2O4S
SMILES
COC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C12H10N2O4S/c1-18-12(15)11-9(13)6-10(19-11)7-2-4-8(5-3-7)14(16)17/h2-6H,13H2,1H3
InChIKey
NVUFFVPGEHZJFW-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-(4-nitrophenyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

278.03613 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.04341 157.8
[M+Na]+ 301.02535 169.1
[M+NH4]+ 296.06995 165.2
[M+K]+ 316.99929 166.7
[M-H]- 277.02885 162.2
[M+Na-2H]- 299.01080 163.5
[M]+ 278.03558 160.8
[M]- 278.03668 160.8
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