CID 2759777

474843-42-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 159.6
[M+Na]+ 301.02535 166.7
[M-H]- 277.02885 166.7
[M+NH4]+ 296.06995 176.3
[M+K]+ 316.99929 159.3
[M+H-H2O]+ 261.03339 157.2
[M+HCOO]- 323.03433 180.9
[M+CH3COO]- 337.04998 191.8
[M+Na-2H]- 299.01080 161.5
[M]+ 278.03558 160.0
[M]- 278.03668 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