CID 395266

Nsc699744

Structural Information

Molecular Formula
C19H19ClN6O3S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NCC(=O)NN)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H19ClN6O3S/c20-13-6-8-15(9-7-13)29-11-16-24-25-19(26(16)14-4-2-1-3-5-14)30-12-18(28)22-10-17(27)23-21/h1-9H,10-12,21H2,(H,22,28)(H,23,27)
InChIKey
BAJKFDDNEKWABF-UHFFFAOYSA-N
Compound name
2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydrazinyl-2-oxoethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.09277 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.10005 198.8
[M+Na]+ 469.08199 204.8
[M-H]- 445.08549 204.7
[M+NH4]+ 464.12659 205.5
[M+K]+ 485.05593 198.2
[M+H-H2O]+ 429.09003 188.7
[M+HCOO]- 491.09097 211.7
[M+CH3COO]- 505.10662 231.1
[M+Na-2H]- 467.06744 199.1
[M]+ 446.09222 203.4
[M]- 446.09332 203.4
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.