CID 2978334

832684-43-2

Structural Information

Molecular Formula
C12H17NO3
SMILES
CC(C)(C)C1CCC2=C(C1)C(=NO2)C(=O)O
InChI
InChI=1S/C12H17NO3/c1-12(2,3)7-4-5-9-8(6-7)10(11(14)15)13-16-9/h7H,4-6H2,1-3H3,(H,14,15)
InChIKey
YAICHDLMXOAJLD-UHFFFAOYSA-N
Compound name
5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

12
Patents

223.12085 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 150.4
[M+Na]+ 246.11007 157.7
[M-H]- 222.11357 152.9
[M+NH4]+ 241.15467 168.6
[M+K]+ 262.08401 156.8
[M+H-H2O]+ 206.11811 145.3
[M+HCOO]- 268.11905 166.3
[M+CH3COO]- 282.13470 186.7
[M+Na-2H]- 244.09552 154.6
[M]+ 223.12030 150.6
[M]- 223.12140 150.6
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