CID 3071259

87566-80-1

Structural Information

Molecular Formula
C18H21N3OS
SMILES
CN1CCN2C(C1)CN=C(C3=C2C=C(C=C3)OC)C4=CC=CS4
InChI
InChI=1S/C18H21N3OS/c1-20-7-8-21-13(12-20)11-19-18(17-4-3-9-23-17)15-6-5-14(22-2)10-16(15)21/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKey
SFQDCUZFKUPZFC-UHFFFAOYSA-N
Compound name
10-methoxy-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.14053 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.14781 178.4
[M+Na]+ 350.12975 185.9
[M-H]- 326.13325 184.0
[M+NH4]+ 345.17435 192.2
[M+K]+ 366.10369 183.9
[M+H-H2O]+ 310.13779 169.7
[M+HCOO]- 372.13873 188.9
[M+CH3COO]- 386.15438 187.7
[M+Na-2H]- 348.11520 178.2
[M]+ 327.13998 176.8
[M]- 327.14108 176.8
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.