CID 9589080

Brn 4825630

Structural Information

Molecular Formula
C13H15N7O3S
SMILES
COC1=C(C=C(C=C1)CN2C=CN=C2/C=N/NC(=S)NN)[N+](=O)[O-]
InChI
InChI=1S/C13H15N7O3S/c1-23-11-3-2-9(6-10(11)20(21)22)8-19-5-4-15-12(19)7-16-18-13(24)17-14/h2-7H,8,14H2,1H3,(H2,17,18,24)/b16-7+
InChIKey
ZWQAFNPNXXAXLN-FRKPEAEDSA-N
Compound name
1-amino-3-[(E)-[1-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0957 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10298 172.1
[M+Na]+ 372.08492 176.7
[M-H]- 348.08842 177.7
[M+NH4]+ 367.12952 182.9
[M+K]+ 388.05886 168.4
[M+H-H2O]+ 332.09296 166.5
[M+HCOO]- 394.09390 194.9
[M+CH3COO]- 408.10955 213.5
[M+Na-2H]- 370.07037 177.4
[M]+ 349.09515 170.7
[M]- 349.09625 170.7
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.