CID 116644

64611-96-7

Structural Information

Molecular Formula
C21H22N5O
SMILES
CC1=C(C2=CC=CC=C2N1)N=NC3=CC=[N+](N3CC4=CC=CC=C4)CCO
InChI
InChI=1S/C21H21N5O/c1-16-21(18-9-5-6-10-19(18)22-16)24-23-20-11-12-25(13-14-27)26(20)15-17-7-3-2-4-8-17/h2-12,27H,13-15H2,1H3/p+1
InChIKey
IAMKVEKUEYGMCX-UHFFFAOYSA-O
Compound name
2-[2-benzyl-3-[(2-methyl-1H-indol-3-yl)diazenyl]pyrazol-1-ium-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

360.18243 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.189706 186.2
[M+Na]+ 383.171648 194.6
[M-H]- 359.175154 194.6
[M+NH4]+ 378.216253 198.5
[M+K]+ 399.145588 182.3
[M+H-H2O]+ 343.179690 178.0
[M+HCOO]- 405.180631 210.3
[M+CH3COO]- 419.196281 212.5
[M+Na-2H]- 381.157096 192.3
[M]+ 360.18188142 188.1
[M]- 360.18297858 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.