CID 5502

Tofisopam

Structural Information

Molecular Formula
C22H26N2O4
SMILES
CCC1C(=NN=C(C2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)OC)C
InChI
InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3
InChIKey
RUJBDQSFYCKFAA-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

119
References

5304
Patents

382.18927 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 192.4
[M+Na]+ 405.17849 201.4
[M-H]- 381.18199 199.5
[M+NH4]+ 400.22309 202.9
[M+K]+ 421.15243 203.0
[M+H-H2O]+ 365.18653 183.0
[M+HCOO]- 427.18747 211.2
[M+CH3COO]- 441.20312 224.5
[M+Na-2H]- 403.16394 194.0
[M]+ 382.18872 198.8
[M]- 382.18982 198.8
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

patents stripe