CID 367594

Nsc637426

Structural Information

Molecular Formula
C18H16ClN3
SMILES
CC1=CC2=C(C(=C1C)C#N)N(N=C2C)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H16ClN3/c1-11-8-16-13(3)21-22(18(16)17(9-20)12(11)2)10-14-4-6-15(19)7-5-14/h4-8H,10H2,1-3H3
InChIKey
IEZUHUKRTCDCQQ-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-3,5,6-trimethylindazole-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.10327 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11055 174.9
[M+Na]+ 332.09249 190.0
[M-H]- 308.09599 178.9
[M+NH4]+ 327.13709 189.7
[M+K]+ 348.06643 180.1
[M+H-H2O]+ 292.10053 160.0
[M+HCOO]- 354.10147 188.9
[M+CH3COO]- 368.11712 185.5
[M+Na-2H]- 330.07794 176.2
[M]+ 309.10272 175.4
[M]- 309.10382 175.4
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.