CID 4961862

1006432-73-0

Structural Information

Molecular Formula
C14H23N5O2S
SMILES
C1CC(=O)N(C1)CC2=NNC(=S)N2CCCN3CCOCC3
InChI
InChI=1S/C14H23N5O2S/c20-13-3-1-5-18(13)11-12-15-16-14(22)19(12)6-2-4-17-7-9-21-10-8-17/h1-11H2,(H,16,22)
InChIKey
VVANZMNFCPRDOK-UHFFFAOYSA-N
Compound name
1-[[4-(3-morpholin-4-ylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.15726 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.16454 177.1
[M+Na]+ 348.14648 183.5
[M-H]- 324.14998 179.3
[M+NH4]+ 343.19108 186.5
[M+K]+ 364.12042 179.5
[M+H-H2O]+ 308.15452 167.9
[M+HCOO]- 370.15546 184.7
[M+CH3COO]- 384.17111 185.2
[M+Na-2H]- 346.13193 171.1
[M]+ 325.15671 174.7
[M]- 325.15781 174.7
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.