CID 72137

Tolycaine

Structural Information

Molecular Formula
C15H22N2O3
SMILES
CCN(CC)CC(=O)NC1=C(C=CC=C1C(=O)OC)C
InChI
InChI=1S/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18)
InChIKey
UDKICLZCJWQTLS-UHFFFAOYSA-N
Compound name
methyl 2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

2643
Patents

278.16306 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.170336 166.9
[M+Na]+ 301.152278 172.1
[M-H]- 277.155784 171.7
[M+NH4]+ 296.196883 183.2
[M+K]+ 317.126218 171.6
[M+H-H2O]+ 261.160320 159.4
[M+HCOO]- 323.161261 191.1
[M+CH3COO]- 337.176911 209.9
[M+Na-2H]- 299.137726 167.9
[M]+ 278.16251142 171.0
[M]- 278.16360858 171.0
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