CID 135574044

Brn 1046822

Structural Information

Molecular Formula
C18H19FN4O2S
SMILES
CCOC(=O)N1CCN(CC1)C2=NC3=C(C=CC(=C3)F)NC4=C2SC=C4
InChI
InChI=1S/C18H19FN4O2S/c1-2-25-18(24)23-8-6-22(7-9-23)17-16-14(5-10-26-16)20-13-4-3-12(19)11-15(13)21-17/h3-5,10-11,20H,2,6-9H2,1H3
InChIKey
YIYMUJRFZXXAED-UHFFFAOYSA-N
Compound name
ethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

374.12128 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12856 185.7
[M+Na]+ 397.11050 192.9
[M-H]- 373.11400 187.7
[M+NH4]+ 392.15510 195.8
[M+K]+ 413.08444 190.5
[M+H-H2O]+ 357.11854 175.4
[M+HCOO]- 419.11948 192.1
[M+CH3COO]- 433.13513 193.2
[M+Na-2H]- 395.09595 184.2
[M]+ 374.12073 182.1
[M]- 374.12183 182.1
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