CID 3050773

Brn 0702743

Structural Information

Molecular Formula
C17H21ClN6
SMILES
CCC(C)(C)N=C(NC#N)NC1=CC(=NN1C)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H21ClN6/c1-5-17(2,3)22-16(20-11-19)21-15-10-14(23-24(15)4)12-6-8-13(18)9-7-12/h6-10H,5H2,1-4H3,(H2,20,21,22)
InChIKey
XHXFUZRFQYGDOZ-UHFFFAOYSA-N
Compound name
1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.1516 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15888 190.0
[M+Na]+ 367.14082 198.1
[M-H]- 343.14432 193.4
[M+NH4]+ 362.18542 201.3
[M+K]+ 383.11476 192.4
[M+H-H2O]+ 327.14886 173.7
[M+HCOO]- 389.14980 204.8
[M+CH3COO]- 403.16545 228.5
[M+Na-2H]- 365.12627 191.2
[M]+ 344.15105 186.5
[M]- 344.15215 186.5
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

No patent data available for this compound.