CID 454750

.alpha.-t no2 deriv.

Structural Information

Molecular Formula
C12H7NO2S3
SMILES
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C12H7NO2S3/c14-13(15)12-6-5-11(18-12)10-4-3-9(17-10)8-2-1-7-16-8/h1-7H
InChIKey
MKBBWIKGROCZIM-UHFFFAOYSA-N
Compound name
2-(5-nitrothiophen-2-yl)-5-thiophen-2-ylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.9639 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.97118 168.4
[M+Na]+ 315.95312 179.8
[M-H]- 291.95662 179.8
[M+NH4]+ 310.99772 189.1
[M+K]+ 331.92706 170.5
[M+H-H2O]+ 275.96116 168.4
[M+HCOO]- 337.96210 183.3
[M+CH3COO]- 351.97775 190.7
[M+Na-2H]- 313.93857 167.6
[M]+ 292.96335 170.3
[M]- 292.96445 170.3
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

No patent data available for this compound.