CID 13334

Phentyrin

Structural Information

Molecular Formula
C19H22Cl2N2O3
SMILES
C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C19H22Cl2N2O3/c20-9-11-23(12-10-21)15-3-7-17(8-4-15)26-16-5-1-14(2-6-16)13-18(22)19(24)25/h1-8,18H,9-13,22H2,(H,24,25)
InChIKey
IDJLCKJFVNGXOP-UHFFFAOYSA-N
Compound name
2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

396.10074 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.10802 191.9
[M+Na]+ 419.08996 203.5
[M+NH4]+ 414.13456 198.4
[M+K]+ 435.06390 196.3
[M-H]- 395.09346 195.6
[M+Na-2H]- 417.07541 198.0
[M]+ 396.10019 195.0
[M]- 396.10129 195.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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