CID 75486968

1353580-69-4

Structural Information

Molecular Formula
C13H16BNO5
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C=O)[N+](=O)[O-]
InChI
InChI=1S/C13H16BNO5/c1-12(2)13(3,4)20-14(19-12)10-6-5-9(8-16)7-11(10)15(17)18/h5-8H,1-4H3
InChIKey
UIIOACFMMXYSFS-UHFFFAOYSA-N
Compound name
3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

277.11215 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.11943 156.2
[M+Na]+ 300.10137 164.9
[M-H]- 276.10487 165.2
[M+NH4]+ 295.14597 175.0
[M+K]+ 316.07531 161.4
[M+H-H2O]+ 260.10941 156.6
[M+HCOO]- 322.11035 178.5
[M+CH3COO]- 336.12600 193.0
[M+Na-2H]- 298.08682 164.1
[M]+ 277.11160 159.3
[M]- 277.11270 159.3
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