CID 3038600

Benzenecarbothioic acid, 4-((aminoiminoethyl)amino)-, s-phenyl ester, phosphate (1:1)

Structural Information

Molecular Formula
C14H13N3OS
SMILES
C1=CC=C(C=C1)SC(=O)C2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C14H13N3OS/c15-14(16)17-11-8-6-10(7-9-11)13(18)19-12-4-2-1-3-5-12/h1-9H,(H4,15,16,17)
InChIKey
IJFXJTWFFGJORC-UHFFFAOYSA-N
Compound name
S-phenyl 4-(diaminomethylideneamino)benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.07794 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.08522 160.6
[M+Na]+ 294.06716 166.3
[M-H]- 270.07066 167.5
[M+NH4]+ 289.11176 176.2
[M+K]+ 310.04110 161.6
[M+H-H2O]+ 254.07520 152.3
[M+HCOO]- 316.07614 181.5
[M+CH3COO]- 330.09179 203.9
[M+Na-2H]- 292.05261 162.8
[M]+ 271.07739 158.6
[M]- 271.07849 158.6
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.