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

9
Patents

183.0718 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.079076 137.9
[M+Na]+ 206.061018 144.6
[M-H]- 182.064524 140.9
[M+NH4]+ 201.105623 157.6
[M+K]+ 222.034958 141.4
[M+H-H2O]+ 166.069060 131.7
[M+HCOO]- 228.070001 156.8
[M+CH3COO]- 242.085651 181.3
[M+Na-2H]- 204.046466 140.8
[M]+ 183.07125142 138.2
[M]- 183.07234858 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