CID 6436830

Terrein

Structural Information

Molecular Formula
C8H10O3
SMILES
C/C=C/C1=CC(=O)[C@@H]([C@H]1O)O
InChI
InChI=1S/C8H10O3/c1-2-3-5-4-6(9)8(11)7(5)10/h2-4,7-8,10-11H,1H3/b3-2+/t7-,8-/m0/s1
InChIKey
MHOOPNKRBMHHEC-HZIBQTDNSA-N
Compound name
(4S,5R)-4,5-dihydroxy-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

46
References

160
Patents

154.06299 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.07027 130.0
[M+Na]+ 177.05221 139.2
[M-H]- 153.05571 131.6
[M+NH4]+ 172.09681 152.1
[M+K]+ 193.02615 136.4
[M+H-H2O]+ 137.06025 126.0
[M+HCOO]- 199.06119 152.1
[M+CH3COO]- 213.07684 170.7
[M+Na-2H]- 175.03766 132.6
[M]+ 154.06244 129.0
[M]- 154.06354 129.0
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