CID 63809276

2418727-30-5

Structural Information

Molecular Formula
C9H13NOS
SMILES
C1=CC(=CC=C1CN)SCCO
InChI
InChI=1S/C9H13NOS/c10-7-8-1-3-9(4-2-8)12-6-5-11/h1-4,11H,5-7,10H2
InChIKey
VMKCNRGZBPVZBL-UHFFFAOYSA-N
Compound name
2-[4-(aminomethyl)phenyl]sulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.0718 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.079076 137.5
[M+Na]+ 206.061018 144.7
[M-H]- 182.064524 139.4
[M+NH4]+ 201.105623 156.9
[M+K]+ 222.034958 140.7
[M+H-H2O]+ 166.069060 131.7
[M+HCOO]- 228.070001 155.8
[M+CH3COO]- 242.085651 179.8
[M+Na-2H]- 204.046466 140.6
[M]+ 183.07125142 137.7
[M]- 183.07234858 137.7
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.