CID 20369698

2-phenylmethanesulfinylethan-1-amine

Structural Information

Molecular Formula
C9H13NOS
SMILES
C1=CC=C(C=C1)CS(=O)CCN
InChI
InChI=1S/C9H13NOS/c10-6-7-12(11)8-9-4-2-1-3-5-9/h1-5H,6-8,10H2
InChIKey
TXOQYDGOZNSRSH-UHFFFAOYSA-N
Compound name
2-benzylsulfinylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

183.0718 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.07908 137.9
[M+Na]+ 206.06102 144.6
[M-H]- 182.06452 140.9
[M+NH4]+ 201.10562 157.6
[M+K]+ 222.03496 141.4
[M+H-H2O]+ 166.06906 131.7
[M+HCOO]- 228.07000 156.8
[M+CH3COO]- 242.08565 181.3
[M+Na-2H]- 204.04647 140.8
[M]+ 183.07125 138.2
[M]- 183.07235 138.2
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

patents stripe