CID 135570624

1,3-propanediamine, n,n-dimethyl-n'-(2-ethyl-7-fluoro-10h-thieno(2,3-b)(1,5)benzodiazepin-4-yl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C18H23FN4S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)NC2=NCCCN(C)C
InChI
InChI=1S/C18H23FN4S/c1-4-13-11-14-17(20-8-5-9-23(2)3)21-16-10-12(19)6-7-15(16)22-18(14)24-13/h6-7,10-11,22H,4-5,8-9H2,1-3H3,(H,20,21)
InChIKey
BXAIMHLNIYGRFX-UHFFFAOYSA-N
Compound name
3-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.16275 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17003 180.0
[M+Na]+ 369.15197 186.3
[M-H]- 345.15547 182.8
[M+NH4]+ 364.19657 194.3
[M+K]+ 385.12591 184.4
[M+H-H2O]+ 329.16001 171.4
[M+HCOO]- 391.16095 192.8
[M+CH3COO]- 405.17660 188.8
[M+Na-2H]- 367.13742 180.0
[M]+ 346.16220 178.3
[M]- 346.16330 178.3
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.