CID 3045919

Brn 1046761

Structural Information

Molecular Formula
C18H19FN4O2S
SMILES
CCOC(=O)N1CCN(CC1)C2=NC3=C(C=CC(=C3)F)NC4=CSC=C42
InChI
InChI=1S/C18H19FN4O2S/c1-2-25-18(24)23-7-5-22(6-8-23)17-13-10-26-11-16(13)20-14-4-3-12(19)9-15(14)21-17/h3-4,9-11,20H,2,5-8H2,1H3
InChIKey
DJYZDBMJBDCZJP-UHFFFAOYSA-N
Compound name
ethyl 4-(7-fluoro-10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

374.12128 Da
Monoisotopic Mass

2.5
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

No literature data available for this compound.

Patent stripe

patents stripe