CID 3004075

Nsc625827

Structural Information

Molecular Formula
C15H22N4OS
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)CCC4=NC(=S)NN4
InChI
InChI=1S/C15H22N4OS/c20-13(2-1-12-16-14(21)19-18-12)17-15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,1-8H2,(H,17,20)(H2,16,18,19,21)
InChIKey
YKWRVLMSLLDHPR-UHFFFAOYSA-N
Compound name
N-(1-adamantyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.15143 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15871 163.3
[M+Na]+ 329.14065 165.6
[M-H]- 305.14415 154.8
[M+NH4]+ 324.18525 182.0
[M+K]+ 345.11459 160.8
[M+H-H2O]+ 289.14869 157.0
[M+HCOO]- 351.14963 161.8
[M+CH3COO]- 365.16528 169.1
[M+Na-2H]- 327.12610 170.9
[M]+ 306.15088 163.3
[M]- 306.15198 163.3
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.