CID 135746666

Brn 1041028

Structural Information

Molecular Formula
C18H20F2N4S
SMILES
CCC1=CC2=C(S1)NC3=CC(=C(C=C3N=C2N4CCN(CC4)C)F)F
InChI
InChI=1S/C18H20F2N4S/c1-3-11-8-12-17(24-6-4-23(2)5-7-24)21-15-9-13(19)14(20)10-16(15)22-18(12)25-11/h8-10,22H,3-7H2,1-2H3
InChIKey
HRFSXBSLHXKDLL-UHFFFAOYSA-N
Compound name
2-ethyl-7,8-difluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.13766 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14494 182.7
[M+Na]+ 385.12688 192.0
[M-H]- 361.13038 183.9
[M+NH4]+ 380.17148 193.9
[M+K]+ 401.10082 187.7
[M+H-H2O]+ 345.13492 171.8
[M+HCOO]- 407.13586 188.4
[M+CH3COO]- 421.15151 190.6
[M+Na-2H]- 383.11233 179.8
[M]+ 362.13711 177.7
[M]- 362.13821 177.7
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.