CID 148189

Irofulven

Structural Information

Molecular Formula
C15H18O3
SMILES
CC1=C(C2=C(C3(CC3)[C@@](C(=O)C2=C1)(C)O)C)CO
InChI
InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1
InChIKey
NICJCIQSJJKZAH-AWEZNQCLSA-N
Compound name
(5'R)-5'-hydroxy-1'-(hydroxymethyl)-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

125
References

9811
Patents

246.1256 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 152.6
[M+Na]+ 269.11482 165.7
[M-H]- 245.11832 158.9
[M+NH4]+ 264.15942 172.0
[M+K]+ 285.08876 160.9
[M+H-H2O]+ 229.12286 150.1
[M+HCOO]- 291.12380 171.1
[M+CH3COO]- 305.13945 194.3
[M+Na-2H]- 267.10027 156.9
[M]+ 246.12505 157.7
[M]- 246.12615 157.7
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