CID 6444768

Alpha-bromo-5-nitro-2-thiopheneacrolein

Structural Information

Molecular Formula
C7H4BrNO3S
SMILES
C1=C(SC(=C1)[N+](=O)[O-])/C=C(/C=O)\Br
InChI
InChI=1S/C7H4BrNO3S/c8-5(4-10)3-6-1-2-7(13-6)9(11)12/h1-4H/b5-3-
InChIKey
WQMFYICWGKSLTN-HYXAFXHYSA-N
Compound name
(Z)-2-bromo-3-(5-nitrothiophen-2-yl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

260.90952 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.91680 144.1
[M+Na]+ 283.89874 155.8
[M-H]- 259.90224 151.0
[M+NH4]+ 278.94334 165.9
[M+K]+ 299.87268 140.5
[M+H-H2O]+ 243.90678 148.4
[M+HCOO]- 305.90772 163.1
[M+CH3COO]- 319.92337 182.3
[M+Na-2H]- 281.88419 148.7
[M]+ 260.90897 163.2
[M]- 260.91007 163.2
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