CID 113667

Usaf b-82

Structural Information

Molecular Formula
C18H21N5O2S
SMILES
CCC(=O)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N=C(N)SCCN)O
InChI
InChI=1S/C18H21N5O2S/c1-2-16(24)12-3-5-13(6-4-12)22-23-15-8-7-14(11-17(15)25)21-18(20)26-10-9-19/h3-8,11,25H,2,9-10,19H2,1H3,(H2,20,21)
InChIKey
MASZDWHZXBKZLJ-UHFFFAOYSA-N
Compound name
2-aminoethyl N'-[3-hydroxy-4-[(4-propanoylphenyl)diazenyl]phenyl]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.1416 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.148876 187.3
[M+Na]+ 394.130818 191.5
[M-H]- 370.134324 195.1
[M+NH4]+ 389.175423 199.0
[M+K]+ 410.104758 187.1
[M+H-H2O]+ 354.138860 177.0
[M+HCOO]- 416.139801 210.3
[M+CH3COO]- 430.155451 232.0
[M+Na-2H]- 392.116266 188.0
[M]+ 371.14105142 188.3
[M]- 371.14214858 188.3
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.