CID 33972

27632-16-2

Structural Information

Molecular Formula
C11H14N2OS
SMILES
C1CC(C2=C(C1)SC=C2)NC3=NCCO3
InChI
InChI=1S/C11H14N2OS/c1-2-9(13-11-12-5-6-14-11)8-4-7-15-10(8)3-1/h4,7,9H,1-3,5-6H2,(H,12,13)
InChIKey
AGFSEWXNGDAJGV-UHFFFAOYSA-N
Compound name
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4,5-dihydro-1,3-oxazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

222.08269 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.08997 146.1
[M+Na]+ 245.07191 153.5
[M-H]- 221.07541 153.1
[M+NH4]+ 240.11651 166.9
[M+K]+ 261.04585 151.8
[M+H-H2O]+ 205.07995 140.4
[M+HCOO]- 267.08089 163.2
[M+CH3COO]- 281.09654 159.0
[M+Na-2H]- 243.05736 148.3
[M]+ 222.08214 145.4
[M]- 222.08324 145.4
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