CID 29981386

3-hydroxycyclobenzaprine

Structural Information

Molecular Formula
C20H21NO
SMILES
CN(C)CC/C=C\1/C2=CC=CC=C2C=CC3=C1C=C(C=C3)O
InChI
InChI=1S/C20H21NO/c1-21(2)13-5-8-19-18-7-4-3-6-15(18)9-10-16-11-12-17(22)14-20(16)19/h3-4,6-12,14,22H,5,13H2,1-2H3/b19-8-
InChIKey
UHLPYBQGKLHIFK-UWVJOHFNSA-N
Compound name
(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

291.16232 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.169596 168.0
[M+Na]+ 314.151538 174.4
[M-H]- 290.155044 174.6
[M+NH4]+ 309.196143 184.9
[M+K]+ 330.125478 173.6
[M+H-H2O]+ 274.159580 162.9
[M+HCOO]- 336.160521 188.5
[M+CH3COO]- 350.176171 179.2
[M+Na-2H]- 312.136986 173.4
[M]+ 291.16177142 166.8
[M]- 291.16286858 166.8
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