CID 135570626

3-(2-ethyl-7-fluoro-10h-thieno(2,3-b)(1,5)benzodiazepin-4-ylamino)-1-propanol maleate

Structural Information

Molecular Formula
C16H18FN3OS
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)NC2=NCCCO
InChI
InChI=1S/C16H18FN3OS/c1-2-11-9-12-15(18-6-3-7-21)19-14-8-10(17)4-5-13(14)20-16(12)22-11/h4-5,8-9,20-21H,2-3,6-7H2,1H3,(H,18,19)
InChIKey
HRBDSSXIWQDVOV-UHFFFAOYSA-N
Compound name
3-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.11545 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12273 171.1
[M+Na]+ 342.10467 178.3
[M-H]- 318.10817 171.6
[M+NH4]+ 337.14927 185.4
[M+K]+ 358.07861 175.3
[M+H-H2O]+ 302.11271 163.7
[M+HCOO]- 364.11365 182.0
[M+CH3COO]- 378.12930 179.9
[M+Na-2H]- 340.09012 171.7
[M]+ 319.11490 167.9
[M]- 319.11600 167.9
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

No patent data available for this compound.