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

5
Patents

278.03613 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.043406 159.6
[M+Na]+ 301.025348 166.7
[M-H]- 277.028854 166.7
[M+NH4]+ 296.069953 176.3
[M+K]+ 316.999288 159.3
[M+H-H2O]+ 261.033390 157.2
[M+HCOO]- 323.034331 180.9
[M+CH3COO]- 337.049981 191.8
[M+Na-2H]- 299.010796 161.5
[M]+ 278.03558142 160.0
[M]- 278.03667858 160.0
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