CID 65875

Nerisopam

Structural Information

Molecular Formula
C18H19N3O2
SMILES
CC1=NN=C(C2=CC(=C(C=C2C1)OC)OC)C3=CC=C(C=C3)N
InChI
InChI=1S/C18H19N3O2/c1-11-8-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-4-6-14(19)7-5-12/h4-7,9-10H,8,19H2,1-3H3
InChIKey
WWQDEXGFYVSTCX-UHFFFAOYSA-N
Compound name
4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)aniline
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

289
Patents

309.14774 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.155016 174.2
[M+Na]+ 332.136958 183.0
[M-H]- 308.140464 180.8
[M+NH4]+ 327.181563 186.8
[M+K]+ 348.110898 183.4
[M+H-H2O]+ 292.145000 165.2
[M+HCOO]- 354.145941 194.5
[M+CH3COO]- 368.161591 185.1
[M+Na-2H]- 330.122406 178.7
[M]+ 309.14719142 174.5
[M]- 309.14828858 174.5
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