CID 380433

Nsc665956

Structural Information

Molecular Formula
C19H18ClN5O2S
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C5N4N=C(S5)C6=C(C=C(C=C6)[N+](=O)[O-])Cl
InChI
InChI=1S/C19H18ClN5O2S/c20-15-6-13(25(26)27)1-2-14(15)16-23-24-17(21-22-18(24)28-16)19-7-10-3-11(8-19)5-12(4-10)9-19/h1-2,6,10-12H,3-5,7-9H2
InChIKey
VYXVFKYNZFJYKO-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-6-(2-chloro-4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.08698 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09426 175.2
[M+Na]+ 438.07620 179.5
[M-H]- 414.07970 173.7
[M+NH4]+ 433.12080 191.8
[M+K]+ 454.05014 171.7
[M+H-H2O]+ 398.08424 170.7
[M+HCOO]- 460.08518 173.6
[M+CH3COO]- 474.10083 181.8
[M+Na-2H]- 436.06165 184.1
[M]+ 415.08643 180.8
[M]- 415.08753 180.8
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.