CID 91936938

5-chloro-ab-pinaca

Structural Information

Molecular Formula
C18H25ClN4O2
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCCl
InChI
InChI=1S/C18H25ClN4O2/c1-12(2)15(17(20)24)21-18(25)16-13-8-4-5-9-14(13)23(22-16)11-7-3-6-10-19/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H2,20,24)(H,21,25)/t15-/m0/s1
InChIKey
VUPMALPMUYUYES-HNNXBMFYSA-N
Compound name
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-chloropentyl)indazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

364.1666 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.173876 188.8
[M+Na]+ 387.155818 194.6
[M-H]- 363.159324 189.9
[M+NH4]+ 382.200423 201.4
[M+K]+ 403.129758 189.5
[M+H-H2O]+ 347.163860 180.6
[M+HCOO]- 409.164801 203.5
[M+CH3COO]- 423.180451 221.2
[M+Na-2H]- 385.141266 187.3
[M]+ 364.16605142 193.2
[M]- 364.16714858 193.2
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

patents stripe