CID 234778

2-iodo-5-nitrothiophene

Structural Information

Molecular Formula
C4H2INO2S
SMILES
C1=C(SC(=C1)I)[N+](=O)[O-]
InChI
InChI=1S/C4H2INO2S/c5-3-1-2-4(9-3)6(7)8/h1-2H
InChIKey
IAHMSOROXQKFTN-UHFFFAOYSA-N
Compound name
2-iodo-5-nitrothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

254.8851 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.89238 140.3
[M+Na]+ 277.87432 142.2
[M-H]- 253.87782 138.0
[M+NH4]+ 272.91892 158.0
[M+K]+ 293.84826 142.6
[M+H-H2O]+ 237.88236 135.9
[M+HCOO]- 299.88330 157.4
[M+CH3COO]- 313.89895 175.0
[M+Na-2H]- 275.85977 132.7
[M]+ 254.88455 137.4
[M]- 254.88565 137.4
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

patents stripe