CID 135435078

Schembl1563933

Structural Information

Molecular Formula
C10H7NO4
SMILES
C1=CC=C2C(=C1)N=C(O2)/C=C(/C(=O)O)\O
InChI
InChI=1S/C10H7NO4/c12-7(10(13)14)5-9-11-6-3-1-2-4-8(6)15-9/h1-5,12H,(H,13,14)/b7-5-
InChIKey
KHMKFDNDGVXSJQ-ALCCZGGFSA-N
Compound name
(Z)-3-(1,3-benzoxazol-2-yl)-2-hydroxyprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

205.0375 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.04478 139.8
[M+Na]+ 228.02672 149.1
[M-H]- 204.03022 141.8
[M+NH4]+ 223.07132 157.5
[M+K]+ 244.00066 147.1
[M+H-H2O]+ 188.03476 134.0
[M+HCOO]- 250.03570 160.1
[M+CH3COO]- 264.05135 177.9
[M+Na-2H]- 226.01217 145.9
[M]+ 205.03695 141.9
[M]- 205.03805 141.9
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