CID 43961

Bipenamol

Structural Information

Molecular Formula
C14H15NOS
SMILES
C1=CC=C(C(=C1)CN)SC2=CC=CC=C2CO
InChI
InChI=1S/C14H15NOS/c15-9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)10-16/h1-8,16H,9-10,15H2
InChIKey
HLAFSNJRKZLMPT-UHFFFAOYSA-N
Compound name
[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

976
Patents

245.08743 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.09471 153.7
[M+Na]+ 268.07665 167.3
[M+NH4]+ 263.12125 163.1
[M+K]+ 284.05059 157.4
[M-H]- 244.08015 159.2
[M+Na-2H]- 266.06210 162.5
[M]+ 245.08688 157.7
[M]- 245.08798 157.7
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