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
1
Annotation Hits

0
References

23
Patents

205.0739 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08118 153.2
[M+Na]+ 228.06312 162.2
[M-H]- 204.06662 154.3
[M+NH4]+ 223.10772 168.9
[M+K]+ 244.03706 154.9
[M+H-H2O]+ 188.07116 146.1
[M+HCOO]- 250.07210 169.7
[M+CH3COO]- 264.08775 184.9
[M+Na-2H]- 226.04857 158.9
[M]+ 205.07335 146.0
[M]- 205.07445 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