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]+ 272.069956 155.2
[M+Na]+ 294.051898 160.9
[M-H]- 270.055404 158.5
[M+NH4]+ 289.096503 170.2
[M+K]+ 310.025838 154.0
[M+H-H2O]+ 254.059940 152.4
[M+HCOO]- 316.060881 175.7
[M+CH3COO]- 330.076531 195.1
[M+Na-2H]- 292.037346 158.1
[M]+ 271.06213142 155.5
[M]- 271.06322858 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.