CID 93663

57410-95-4

Structural Information

Molecular Formula
C13H19NO4
SMILES
CC(C)(C)OC(=O)NC(C1=CCC=CC1)C(=O)O
InChI
InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
VAJQVCXAZPZIGP-UHFFFAOYSA-N
Compound name
2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

253.13141 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.138686 158.3
[M+Na]+ 276.120628 161.9
[M-H]- 252.124134 159.9
[M+NH4]+ 271.165233 174.0
[M+K]+ 292.094568 161.4
[M+H-H2O]+ 236.128670 152.3
[M+HCOO]- 298.129611 176.4
[M+CH3COO]- 312.145261 193.5
[M+Na-2H]- 274.106076 160.6
[M]+ 253.13086142 157.4
[M]- 253.13195858 157.4
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