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]+ 372.14888 187.3
[M+Na]+ 394.13082 191.5
[M-H]- 370.13432 195.1
[M+NH4]+ 389.17542 199.0
[M+K]+ 410.10476 187.1
[M+H-H2O]+ 354.13886 177.0
[M+HCOO]- 416.13980 210.3
[M+CH3COO]- 430.15545 232.0
[M+Na-2H]- 392.11627 188.0
[M]+ 371.14105 188.3
[M]- 371.14215 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.