CID 16071605

Cerlapirdine

Structural Information

Molecular Formula
C22H23N3O3S
SMILES
CN(C)CCCOC1=CC2=C(NN=C2C=C1)S(=O)(=O)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)
InChIKey
NXQGEDVQXVTCDA-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

193
Patents

409.14603 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.15331 197.5
[M+Na]+ 432.13525 206.3
[M-H]- 408.13875 203.9
[M+NH4]+ 427.17985 209.4
[M+K]+ 448.10919 200.4
[M+H-H2O]+ 392.14329 188.8
[M+HCOO]- 454.14423 212.6
[M+CH3COO]- 468.15988 207.0
[M+Na-2H]- 430.12070 202.1
[M]+ 409.14548 204.6
[M]- 409.14658 204.6
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