CID 91627

Diethatyl

Structural Information

Molecular Formula
C14H18ClNO3
SMILES
CCC1=C(C(=CC=C1)CC)N(CC(=O)O)C(=O)CCl
InChI
InChI=1S/C14H18ClNO3/c1-3-10-6-5-7-11(4-2)14(10)16(9-13(18)19)12(17)8-15/h5-7H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKey
ISERORSDFSDMDV-UHFFFAOYSA-N
Compound name
2-(N-(2-chloroacetyl)-2,6-diethylanilino)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

6702
Patents

283.09753 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.10481 163.6
[M+Na]+ 306.08675 174.4
[M+NH4]+ 301.13135 170.1
[M+K]+ 322.06069 169.0
[M-H]- 282.09025 164.5
[M+Na-2H]- 304.07220 167.7
[M]+ 283.09698 165.4
[M]- 283.09808 165.4
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