CID 135515431

174756-45-7

Structural Information

Molecular Formula
C17H20N4OS
SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(S4)CO
InChI
InChI=1S/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3
InChIKey
FPDIERBPQFAFSI-UHFFFAOYSA-N
Compound name
[4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

73
Patents

328.13577 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.143046 178.6
[M+Na]+ 351.124988 186.1
[M-H]- 327.128494 180.7
[M+NH4]+ 346.169593 190.0
[M+K]+ 367.098928 182.7
[M+H-H2O]+ 311.133030 169.5
[M+HCOO]- 373.133971 185.5
[M+CH3COO]- 387.149621 186.5
[M+Na-2H]- 349.110436 178.2
[M]+ 328.13522142 174.0
[M]- 328.13631858 174.0
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

patents stripe