CID 135515431

2-hydroxymethyl olanzapine

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
1
Annotation Hits

3
References

62
Patents

328.13577 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14305 178.6
[M+Na]+ 351.12499 186.1
[M-H]- 327.12849 180.7
[M+NH4]+ 346.16959 190.0
[M+K]+ 367.09893 182.7
[M+H-H2O]+ 311.13303 169.5
[M+HCOO]- 373.13397 185.5
[M+CH3COO]- 387.14962 186.5
[M+Na-2H]- 349.11044 178.2
[M]+ 328.13522 174.0
[M]- 328.13632 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