CID 135570634

10h-thieno(2,3-b)(1,5)benzodiazepin-4-amine, 2-ethyl-7-fluoro-n-(2-(1-piperidinyl)ethyl)-, (z)-2-butenedioate (2:3)

Structural Information

Molecular Formula
C20H25FN4S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)NC2=NCCN4CCCCC4
InChI
InChI=1S/C20H25FN4S/c1-2-15-13-16-19(22-8-11-25-9-4-3-5-10-25)23-18-12-14(21)6-7-17(18)24-20(16)26-15/h6-7,12-13,24H,2-5,8-11H2,1H3,(H,22,23)
InChIKey
CWNCASOMYRMFAR-UHFFFAOYSA-N
Compound name
2-ethyl-7-fluoro-N-(2-piperidin-1-ylethyl)-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.1784 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.18568 187.8
[M+Na]+ 395.16762 192.9
[M-H]- 371.17112 190.0
[M+NH4]+ 390.21222 198.9
[M+K]+ 411.14156 188.5
[M+H-H2O]+ 355.17566 177.7
[M+HCOO]- 417.17660 194.9
[M+CH3COO]- 431.19225 194.4
[M+Na-2H]- 393.15307 186.0
[M]+ 372.17785 180.5
[M]- 372.17895 180.5
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.