CID 9589075

Brn 4823143

Structural Information

Molecular Formula
C13H14N6O3S
SMILES
COC1=C(C=C(C=C1)CN2C=CN=C2/C=N/NC(=S)N)[N+](=O)[O-]
InChI
InChI=1S/C13H14N6O3S/c1-22-11-3-2-9(6-10(11)19(20)21)8-18-5-4-15-12(18)7-16-17-13(14)23/h2-7H,8H2,1H3,(H3,14,17,23)/b16-7+
InChIKey
HTOTXZBQWINZTQ-FRKPEAEDSA-N
Compound name
[(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

334.0848 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.09208 171.2
[M+Na]+ 357.07402 176.7
[M-H]- 333.07752 176.8
[M+NH4]+ 352.11862 182.9
[M+K]+ 373.04796 168.4
[M+H-H2O]+ 317.08206 166.0
[M+HCOO]- 379.08300 193.1
[M+CH3COO]- 393.09865 209.0
[M+Na-2H]- 355.05947 175.3
[M]+ 334.08425 170.6
[M]- 334.08535 170.6
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.