CID 3366268

155614-05-4

Structural Information

Molecular Formula
C10H13N3O4S
SMILES
COC1=C(C=C(C(=C1)CSC(=N)N)[N+](=O)[O-])OC
InChI
InChI=1S/C10H13N3O4S/c1-16-8-3-6(5-18-10(11)12)7(13(14)15)4-9(8)17-2/h3-4H,5H2,1-2H3,(H3,11,12)
InChIKey
IWLYVQXXOSWGCJ-UHFFFAOYSA-N
Compound name
(4,5-dimethoxy-2-nitrophenyl)methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.06268 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06996 155.2
[M+Na]+ 294.05190 160.9
[M-H]- 270.05540 158.5
[M+NH4]+ 289.09650 170.2
[M+K]+ 310.02584 154.0
[M+H-H2O]+ 254.05994 152.4
[M+HCOO]- 316.06088 175.7
[M+CH3COO]- 330.07653 195.1
[M+Na-2H]- 292.03735 158.1
[M]+ 271.06213 155.5
[M]- 271.06323 155.5
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.