CID 61374552

Akos010632292

Structural Information

Molecular Formula
C9H6BrNO3
SMILES
C#CCOC1=C(C=C(C=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H6BrNO3/c1-2-5-14-9-4-3-7(10)6-8(9)11(12)13/h1,3-4,6H,5H2
InChIKey
LCPQVWZSYMYENF-UHFFFAOYSA-N
Compound name
4-bromo-2-nitro-1-prop-2-ynoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.95311 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.96039 148.3
[M+Na]+ 277.94233 161.7
[M-H]- 253.94583 152.0
[M+NH4]+ 272.98693 166.0
[M+K]+ 293.91627 146.7
[M+H-H2O]+ 237.95037 145.7
[M+HCOO]- 299.95131 168.0
[M+CH3COO]- 313.96696 193.3
[M+Na-2H]- 275.92778 155.0
[M]+ 254.95256 160.6
[M]- 254.95366 160.6
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.