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
2
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]+ 361.18971 186.2
[M+Na]+ 383.17165 194.6
[M-H]- 359.17515 194.6
[M+NH4]+ 378.21625 198.5
[M+K]+ 399.14559 182.3
[M+H-H2O]+ 343.17969 178.0
[M+HCOO]- 405.18063 210.3
[M+CH3COO]- 419.19628 212.5
[M+Na-2H]- 381.15710 192.3
[M]+ 360.18188 188.1
[M]- 360.18298 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.