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
2
Annotation Hits

11
References

1102
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 153.2
[M+Na]+ 268.07665 160.7
[M-H]- 244.08015 158.3
[M+NH4]+ 263.12125 170.1
[M+K]+ 284.05059 154.9
[M+H-H2O]+ 228.08469 146.3
[M+HCOO]- 290.08563 171.6
[M+CH3COO]- 304.10128 191.7
[M+Na-2H]- 266.06210 156.0
[M]+ 245.08688 153.2
[M]- 245.08798 153.2
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.