CID 57495051

Ytpdcgowyzcepj-uhfffaoysa-n

Structural Information

Molecular Formula
C21H39ClN4
SMILES
CCCCCCCCCCCCCC1=NNC2N1N=C(C2Cl)C(C)(C)C
InChI
InChI=1S/C21H39ClN4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-24-20-18(22)19(21(2,3)4)25-26(17)20/h18,20,24H,5-16H2,1-4H3
InChIKey
YTPDCGOWYZCEPJ-UHFFFAOYSA-N
Compound name
6-tert-butyl-7-chloro-3-tridecyl-7,7a-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.28632 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.293596 205.9
[M+Na]+ 405.275538 211.6
[M-H]- 381.279044 202.4
[M+NH4]+ 400.320143 217.9
[M+K]+ 421.249478 204.4
[M+H-H2O]+ 365.283580 196.6
[M+HCOO]- 427.284521 213.0
[M+CH3COO]- 441.300171 220.0
[M+Na-2H]- 403.260986 201.6
[M]+ 382.28577142 211.0
[M]- 382.28686858 211.0
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.