CID 5814921

Nsc641876

Structural Information

Molecular Formula
C18H18N6O2S
SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)/C(=N\NC(=O)N)/C3=CC(=CC(=N3)C)C
InChI
InChI=1S/C18H18N6O2S/c1-9-4-5-12-14(8-9)27-18(21-12)22-16(25)15(23-24-17(19)26)13-7-10(2)6-11(3)20-13/h4-8H,1-3H3,(H3,19,24,26)(H,21,22,25)/b23-15-
InChIKey
HOSHRYQTNMVWQA-HAHDFKILSA-N
Compound name
(2Z)-2-(carbamoylhydrazinylidene)-2-(4,6-dimethylpyridin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1212 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.12848 188.7
[M+Na]+ 405.11042 196.3
[M-H]- 381.11392 195.8
[M+NH4]+ 400.15502 200.6
[M+K]+ 421.08436 191.5
[M+H-H2O]+ 365.11846 179.6
[M+HCOO]- 427.11940 208.8
[M+CH3COO]- 441.13505 229.7
[M+Na-2H]- 403.09587 190.4
[M]+ 382.12065 192.1
[M]- 382.12175 192.1
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

No patent data available for this compound.