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]+ 241.075376 147.1
[M+Na]+ 263.057318 151.6
[M-H]- 239.060824 150.7
[M+NH4]+ 258.101923 163.1
[M+K]+ 279.031258 144.4
[M+H-H2O]+ 223.065360 143.8
[M+HCOO]- 285.066301 169.3
[M+CH3COO]- 299.081951 191.7
[M+Na-2H]- 261.042766 151.3
[M]+ 240.06755142 143.6
[M]- 240.06864858 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.