CID 164122

120771-17-7

Structural Information

Molecular Formula
C13H17ClN2O2
SMILES
CC1=C(C(=O)N(C1Cl)C2=NOC(=C2)C(C)(C)C)C
InChI
InChI=1S/C13H17ClN2O2/c1-7-8(2)12(17)16(11(7)14)10-6-9(18-15-10)13(3,4)5/h6,11H,1-5H3
InChIKey
BCNIVYKELGRCIU-UHFFFAOYSA-N
Compound name
1-(5-tert-butyl-1,2-oxazol-3-yl)-2-chloro-3,4-dimethyl-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

268.09787 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.10515 161.8
[M+Na]+ 291.08709 173.5
[M-H]- 267.09059 167.9
[M+NH4]+ 286.13169 179.8
[M+K]+ 307.06103 170.4
[M+H-H2O]+ 251.09513 156.3
[M+HCOO]- 313.09607 177.2
[M+CH3COO]- 327.11172 197.5
[M+Na-2H]- 289.07254 161.9
[M]+ 268.09732 167.5
[M]- 268.09842 167.5
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