CID 134817254

2230047-87-5

Structural Information

Molecular Formula
C21H29N5OS
SMILES
CC1CCCCC1NC(=O)NCCSC2=NN=C(N2C3=CC=CC=C3)C4CC4
InChI
InChI=1S/C21H29N5OS/c1-15-7-5-6-10-18(15)23-20(27)22-13-14-28-21-25-24-19(16-11-12-16)26(21)17-8-3-2-4-9-17/h2-4,8-9,15-16,18H,5-7,10-14H2,1H3,(H2,22,23,27)
InChIKey
IDILCELZAIAPSY-UHFFFAOYSA-N
Compound name
1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

399.2093 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21658 190.9
[M+Na]+ 422.19852 196.2
[M-H]- 398.20202 198.9
[M+NH4]+ 417.24312 195.1
[M+K]+ 438.17246 188.9
[M+H-H2O]+ 382.20656 181.2
[M+HCOO]- 444.20750 204.8
[M+CH3COO]- 458.22315 198.1
[M+Na-2H]- 420.18397 188.9
[M]+ 399.20875 191.3
[M]- 399.20985 191.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe