CID 3071256

1,2,4,5-tetrahydro-7-(5-bromo-2-thienyl)-9-methyl-4h-(1,4)oxazino(4,3-a)(1,4)benzodiazepine

Structural Information

Molecular Formula
C17H17BrN2OS
SMILES
CC1=CC2=C(C=C1)N3CCOCC3CN=C2C4=CC=C(S4)Br
InChI
InChI=1S/C17H17BrN2OS/c1-11-2-3-14-13(8-11)17(15-4-5-16(18)22-15)19-9-12-10-21-7-6-20(12)14/h2-5,8,12H,6-7,9-10H2,1H3
InChIKey
SCHLIQMIINWFRZ-UHFFFAOYSA-N
Compound name
7-(5-bromothiophen-2-yl)-9-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.0245 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.03178 174.6
[M+Na]+ 399.01372 185.4
[M-H]- 375.01722 184.5
[M+NH4]+ 394.05832 190.6
[M+K]+ 414.98766 177.9
[M+H-H2O]+ 359.02176 174.7
[M+HCOO]- 421.02270 184.6
[M+CH3COO]- 435.03835 186.7
[M+Na-2H]- 396.99917 177.1
[M]+ 376.02395 190.5
[M]- 376.02505 190.5
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.