CID 342620

Nsc379867

Structural Information

Molecular Formula
C14H8N2O5S
SMILES
C1=CSC(=C1)C(=O)NC2=CC3=C(C=CC(=C3)[N+](=O)[O-])OC2=O
InChI
InChI=1S/C14H8N2O5S/c17-13(12-2-1-5-22-12)15-10-7-8-6-9(16(19)20)3-4-11(8)21-14(10)18/h1-7H,(H,15,17)
InChIKey
GRMVEFCMZGNFGF-UHFFFAOYSA-N
Compound name
N-(6-nitro-2-oxochromen-3-yl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.01538 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.02266 166.1
[M+Na]+ 339.00460 174.5
[M-H]- 315.00810 175.6
[M+NH4]+ 334.04920 181.0
[M+K]+ 354.97854 167.5
[M+H-H2O]+ 299.01264 163.5
[M+HCOO]- 361.01358 188.2
[M+CH3COO]- 375.02923 197.7
[M+Na-2H]- 336.99005 173.2
[M]+ 316.01483 169.7
[M]- 316.01593 169.7
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

No patent data available for this compound.