CID 1151711

4-methoxy-n'-(2-{[4-methyl-5-(pyridin-3-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide

Structural Information

Molecular Formula
C18H18N6O3S
SMILES
CN1C(=NN=C1SCC(=O)NNC(=O)C2=CC=C(C=C2)OC)C3=CN=CC=C3
InChI
InChI=1S/C18H18N6O3S/c1-24-16(13-4-3-9-19-10-13)21-23-18(24)28-11-15(25)20-22-17(26)12-5-7-14(27-2)8-6-12/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26)
InChIKey
VZAIFVKTKJTLKF-UHFFFAOYSA-N
Compound name
4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

398.11612 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12340 191.1
[M+Na]+ 421.10534 198.3
[M-H]- 397.10884 196.7
[M+NH4]+ 416.14994 198.3
[M+K]+ 437.07928 192.9
[M+H-H2O]+ 381.11338 180.4
[M+HCOO]- 443.11432 207.2
[M+CH3COO]- 457.12997 222.1
[M+Na-2H]- 419.09079 192.1
[M]+ 398.11557 195.2
[M]- 398.11667 195.2
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