CID 436075

Nsc382102

Structural Information

Molecular Formula
C21H21ClN6O3
SMILES
CN(C)C(=O)C1=NN(C(=N1)CNC(=O)CN)C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H21ClN6O3/c1-27(2)21(31)20-25-17(12-24-18(29)11-23)28(26-20)16-9-8-14(22)10-15(16)19(30)13-6-4-3-5-7-13/h3-10H,11-12,23H2,1-2H3,(H,24,29)
InChIKey
PJYXYQHKKWCODE-UHFFFAOYSA-N
Compound name
5-[[(2-aminoacetyl)amino]methyl]-1-(2-benzoyl-4-chlorophenyl)-N,N-dimethyl-1,2,4-triazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

440.13635 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.14363 203.5
[M+Na]+ 463.12557 209.3
[M-H]- 439.12907 211.1
[M+NH4]+ 458.17017 210.4
[M+K]+ 479.09951 204.7
[M+H-H2O]+ 423.13361 192.4
[M+HCOO]- 485.13455 220.2
[M+CH3COO]- 499.15020 238.2
[M+Na-2H]- 461.11102 201.8
[M]+ 440.13580 207.1
[M]- 440.13690 207.1
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

patents stripe