CID 5906786

Nsc623043

Structural Information

Molecular Formula
C21H18N6O4S
SMILES
CC1=CC(=C(C=C1)C)N2C(=O)/C(=N\NC(=O)NN)/C(C(=O)C2=O)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C21H18N6O4S/c1-10-7-8-11(2)13(9-10)27-19(29)16(25-26-21(31)24-22)15(17(28)20(27)30)18-23-12-5-3-4-6-14(12)32-18/h3-9,15H,22H2,1-2H3,(H2,24,26,31)/b25-16-
InChIKey
ZNYHPZWSURWMDY-XYGWBWBKSA-N
Compound name
1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.11102 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.11830 205.0
[M+Na]+ 473.10024 213.4
[M-H]- 449.10374 215.0
[M+NH4]+ 468.14484 214.0
[M+K]+ 489.07418 207.4
[M+H-H2O]+ 433.10828 195.4
[M+HCOO]- 495.10922 223.6
[M+CH3COO]- 509.12487 242.9
[M+Na-2H]- 471.08569 205.0
[M]+ 450.11047 207.0
[M]- 450.11157 207.0
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.