CID 168968608

Schembl25287657

Structural Information

Molecular Formula
C19H17N7O3S
SMILES
CN(C1=CC=C(C=C1)S(=O)(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C(=O)C=C
InChI
InChI=1S/C19H17N7O3S/c1-3-17(27)25(2)15-8-10-16(11-9-15)30(28,29)26-18(21)23-19(24-26)22-14-6-4-13(12-20)5-7-14/h3-11H,1H2,2H3,(H3,21,22,23,24)
InChIKey
SJRGTLCMUMNBST-UHFFFAOYSA-N
Compound name
N-[4-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]phenyl]-N-methylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

423.11136 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.11864 209.7
[M+Na]+ 446.10058 217.8
[M-H]- 422.10408 214.6
[M+NH4]+ 441.14518 215.3
[M+K]+ 462.07452 212.6
[M+H-H2O]+ 406.10862 192.2
[M+HCOO]- 468.10956 222.4
[M+CH3COO]- 482.12521 239.0
[M+Na-2H]- 444.08603 208.7
[M]+ 423.11081 205.7
[M]- 423.11191 205.7
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

patents stripe