CID 137951932

2193052-03-6

Structural Information

Molecular Formula
C9H18N2O2
SMILES
C1C[C@@H]2COC[C@](N2C1)(CN)CO
InChI
InChI=1S/C9H18N2O2/c10-5-9(6-12)7-13-4-8-2-1-3-11(8)9/h8,12H,1-7,10H2/t8-,9+/m1/s1
InChIKey
BNHSZQMAMVRWTA-BDAKNGLRSA-N
Compound name
[(4S,8aR)-4-(aminomethyl)-1,3,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.13683 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.14411 141.1
[M+Na]+ 209.12605 146.4
[M-H]- 185.12955 142.1
[M+NH4]+ 204.17065 161.7
[M+K]+ 225.09999 145.3
[M+H-H2O]+ 169.13409 135.5
[M+HCOO]- 231.13503 157.5
[M+CH3COO]- 245.15068 179.2
[M+Na-2H]- 207.11150 146.2
[M]+ 186.13628 135.9
[M]- 186.13738 135.9
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.