CID 118480

2-methyl-4-(3-nitrophenyl)-3-butyn-2-ol

Structural Information

Molecular Formula
C11H11NO3
SMILES
CC(C)(C#CC1=CC(=CC=C1)[N+](=O)[O-])O
InChI
InChI=1S/C11H11NO3/c1-11(2,13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8,13H,1-2H3
InChIKey
SFSQLOPNXVVBLC-UHFFFAOYSA-N
Compound name
2-methyl-4-(3-nitrophenyl)but-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

205.0739 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.081176 153.2
[M+Na]+ 228.063118 162.2
[M-H]- 204.066624 154.3
[M+NH4]+ 223.107723 168.9
[M+K]+ 244.037058 154.9
[M+H-H2O]+ 188.071160 146.1
[M+HCOO]- 250.072101 169.7
[M+CH3COO]- 264.087751 184.9
[M+Na-2H]- 226.048566 158.9
[M]+ 205.07335142 146.0
[M]- 205.07444858 146.0
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