CID 154699719

Ns00117459

Structural Information

Molecular Formula
C16H18N4OS
SMILES
CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCNCC4O
InChI
InChI=1S/C16H18N4OS/c1-10-8-11-15(20-7-6-17-9-14(20)21)18-12-4-2-3-5-13(12)19-16(11)22-10/h2-5,8,14,17,19,21H,6-7,9H2,1H3
InChIKey
JSXLNAYXPFDCKT-UHFFFAOYSA-N
Compound name
1-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.12012 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12740 174.7
[M+Na]+ 337.10934 182.2
[M-H]- 313.11284 175.7
[M+NH4]+ 332.15394 186.0
[M+K]+ 353.08328 178.5
[M+H-H2O]+ 297.11738 166.1
[M+HCOO]- 359.11832 180.5
[M+CH3COO]- 373.13397 182.4
[M+Na-2H]- 335.09479 174.6
[M]+ 314.11957 168.2
[M]- 314.12067 168.2
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.