CID 135906646

102612-97-5

Structural Information

Molecular Formula
C17H21FN4S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)NC2=NCCN(C)C
InChI
InChI=1S/C17H21FN4S/c1-4-12-10-13-16(19-7-8-22(2)3)20-15-9-11(18)5-6-14(15)21-17(13)23-12/h5-6,9-10,21H,4,7-8H2,1-3H3,(H,19,20)
InChIKey
LQYDIRQLOZHHPI-UHFFFAOYSA-N
Compound name
2-[(2-ethyl-7-fluoro-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-ylidene)amino]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.1471 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.15438 175.9
[M+Na]+ 355.13632 182.5
[M-H]- 331.13982 178.9
[M+NH4]+ 350.18092 190.7
[M+K]+ 371.11026 180.8
[M+H-H2O]+ 315.14436 167.4
[M+HCOO]- 377.14530 189.0
[M+CH3COO]- 391.16095 185.1
[M+Na-2H]- 353.12177 176.3
[M]+ 332.14655 173.8
[M]- 332.14765 173.8
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.