CID 113677

Usaf b-80

Structural Information

Molecular Formula
C9H12N4O2S
SMILES
C1=CC(=CC=C1N=C(N)SCCN)[N+](=O)[O-]
InChI
InChI=1S/C9H12N4O2S/c10-5-6-16-9(11)12-7-1-3-8(4-2-7)13(14)15/h1-4H,5-6,10H2,(H2,11,12)
InChIKey
CCGYITBAWSOGCW-UHFFFAOYSA-N
Compound name
2-aminoethyl N'-(4-nitrophenyl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.0681 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07538 147.1
[M+Na]+ 263.05732 151.6
[M-H]- 239.06082 150.7
[M+NH4]+ 258.10192 163.1
[M+K]+ 279.03126 144.4
[M+H-H2O]+ 223.06536 143.8
[M+HCOO]- 285.06630 169.3
[M+CH3COO]- 299.08195 191.7
[M+Na-2H]- 261.04277 151.3
[M]+ 240.06755 143.6
[M]- 240.06865 143.6
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.