CID 5925301

Nsc677196

Structural Information

Molecular Formula
C14H10N4O3S
SMILES
CC1=NN2C(=O)C(=C(N=C2S1)/C=C/C3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H10N4O3S/c1-9-16-17-13(19)12(18(20)21)11(15-14(17)22-9)8-7-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
InChIKey
KUKRMQJSPWMSRF-BQYQJAHWSA-N
Compound name
2-methyl-6-nitro-7-[(E)-2-phenylethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.04736 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05464 168.5
[M+Na]+ 337.03658 179.6
[M-H]- 313.04008 174.1
[M+NH4]+ 332.08118 181.9
[M+K]+ 353.01052 169.4
[M+H-H2O]+ 297.04462 164.4
[M+HCOO]- 359.04556 187.4
[M+CH3COO]- 373.06121 196.9
[M+Na-2H]- 335.02203 174.3
[M]+ 314.04681 171.7
[M]- 314.04791 171.7
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.