CID 9571289

Nsc641413

Structural Information

Molecular Formula
C18H16N4O8S
SMILES
CC(=CC(=O)C(/C(=N/O)/C(=O)OC)C(=O)C(=O)NC1=NC2=C(S1)C=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C18H16N4O8S/c1-8(2)6-11(23)13(14(21-27)17(26)30-3)15(24)16(25)20-18-19-10-5-4-9(22(28)29)7-12(10)31-18/h4-7,13,27H,1-3H3,(H,19,20,25)/b21-14-
InChIKey
QHBVVISEHPGMQR-STZFKDTASA-N
Compound name
methyl (2Z)-2-hydroxyimino-6-methyl-3-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]-4-oxohept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.06888 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.07616 197.6
[M+Na]+ 471.05810 198.8
[M-H]- 447.06160 200.3
[M+NH4]+ 466.10270 205.4
[M+K]+ 487.03204 194.1
[M+H-H2O]+ 431.06614 194.3
[M+HCOO]- 493.06708 212.3
[M+CH3COO]- 507.08273 225.0
[M+Na-2H]- 469.04355 197.5
[M]+ 448.06833 200.7
[M]- 448.06943 200.7
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

No patent data available for this compound.