CID 209838

20567-04-8

Structural Information

Molecular Formula
C14H13N5O3S
SMILES
C1=CC(=CC=C1NC(=O)N=C(N)N)SC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H13N5O3S/c15-13(16)18-14(20)17-9-1-5-11(6-2-9)23-12-7-3-10(4-8-12)19(21)22/h1-8H,(H5,15,16,17,18,20)
InChIKey
ZTXKUIFTWTZGIV-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-3-[4-(4-nitrophenyl)sulfanylphenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0739 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08118 168.2
[M+Na]+ 354.06312 171.3
[M-H]- 330.06662 174.6
[M+NH4]+ 349.10772 179.6
[M+K]+ 370.03706 163.0
[M+H-H2O]+ 314.07116 163.2
[M+HCOO]- 376.07210 190.5
[M+CH3COO]- 390.08775 210.3
[M+Na-2H]- 352.04857 172.5
[M]+ 331.07335 163.7
[M]- 331.07445 163.7
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.