CID 6104895

Nsc677198

Structural Information

Molecular Formula
C12H8N4O4S
SMILES
CC1=NN2C(=O)C(=C(N=C2S1)/C=C/C3=CC=CO3)[N+](=O)[O-]
InChI
InChI=1S/C12H8N4O4S/c1-7-14-15-11(17)10(16(18)19)9(13-12(15)21-7)5-4-8-3-2-6-20-8/h2-6H,1H3/b5-4+
InChIKey
WZMNFMWWHPXWGV-SNAWJCMRSA-N
Compound name
7-[(E)-2-(furan-2-yl)ethenyl]-2-methyl-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0266 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.03388 165.3
[M+Na]+ 327.01582 177.3
[M-H]- 303.01932 172.4
[M+NH4]+ 322.06042 179.8
[M+K]+ 342.98976 169.7
[M+H-H2O]+ 287.02386 162.8
[M+HCOO]- 349.02480 185.2
[M+CH3COO]- 363.04045 193.5
[M+Na-2H]- 325.00127 170.1
[M]+ 304.02605 170.6
[M]- 304.02715 170.6
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.