CID 10442207

3-(1,3-benzoxazol-2-yl)propanal

Structural Information

Molecular Formula
C10H9NO2
SMILES
C1=CC=C2C(=C1)N=C(O2)CCC=O
InChI
InChI=1S/C10H9NO2/c12-7-3-6-10-11-8-4-1-2-5-9(8)13-10/h1-2,4-5,7H,3,6H2
InChIKey
NIKSOAWAPOLTQP-UHFFFAOYSA-N
Compound name
3-(1,3-benzoxazol-2-yl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

175.06332 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.070596 132.6
[M+Na]+ 198.052538 143.4
[M-H]- 174.056044 137.1
[M+NH4]+ 193.097143 153.4
[M+K]+ 214.026478 141.7
[M+H-H2O]+ 158.060580 126.5
[M+HCOO]- 220.061521 157.5
[M+CH3COO]- 234.077171 178.4
[M+Na-2H]- 196.037986 142.1
[M]+ 175.06277142 137.6
[M]- 175.06386858 137.6
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

patents stripe