CID 135574049

Brn 1043951

Structural Information

Molecular Formula
C18H21FN4OS
SMILES
C1CN(CCN1CCCO)C2=NC3=C(C=CC(=C3)F)NC4=C2SC=C4
InChI
InChI=1S/C18H21FN4OS/c19-13-2-3-14-16(12-13)21-18(17-15(20-14)4-11-25-17)23-8-6-22(7-9-23)5-1-10-24/h2-4,11-12,20,24H,1,5-10H2
InChIKey
RQFXFQUBYKLCLR-UHFFFAOYSA-N
Compound name
3-[4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

360.142 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14928 182.9
[M+Na]+ 383.13122 190.0
[M-H]- 359.13472 183.5
[M+NH4]+ 378.17582 193.0
[M+K]+ 399.10516 186.1
[M+H-H2O]+ 343.13926 172.7
[M+HCOO]- 405.14020 188.6
[M+CH3COO]- 419.15585 190.0
[M+Na-2H]- 381.11667 181.8
[M]+ 360.14145 177.7
[M]- 360.14255 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe