CID 6448420

1,2-benzenediol, 4-(2-amino-2-(4-methylphenyl)ethyl)-, (z)-2-butenedioate (1:1) (salt)

Structural Information

Molecular Formula
C19H19NO5
SMILES
CC1=CC=C(C=C1)C(CC2=CC(=C(C=C2)OC(=O)/C=C/C(=O)O)O)N
InChI
InChI=1S/C19H19NO5/c1-12-2-5-14(6-3-12)15(20)10-13-4-7-17(16(21)11-13)25-19(24)9-8-18(22)23/h2-9,11,15,21H,10,20H2,1H3,(H,22,23)/b9-8+
InChIKey
URHHVEOFQSZTGU-CMDGGOBGSA-N
Compound name
(E)-4-[4-[2-amino-2-(4-methylphenyl)ethyl]-2-hydroxyphenoxy]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1263 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.133576 180.2
[M+Na]+ 364.115518 185.1
[M-H]- 340.119024 183.6
[M+NH4]+ 359.160123 191.2
[M+K]+ 380.089458 181.3
[M+H-H2O]+ 324.123560 172.1
[M+HCOO]- 386.124501 198.7
[M+CH3COO]- 400.140151 209.9
[M+Na-2H]- 362.100966 178.3
[M]+ 341.12575142 179.7
[M]- 341.12684858 179.7
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

No patent data available for this compound.