CID 9589079

Brn 4815173

Structural Information

Molecular Formula
C12H14N6S
SMILES
C1=CC=C(C=C1)CN2C=CN=C2/C=N/NC(=S)NN
InChI
InChI=1S/C12H14N6S/c13-16-12(19)17-15-8-11-14-6-7-18(11)9-10-4-2-1-3-5-10/h1-8H,9,13H2,(H2,16,17,19)/b15-8+
InChIKey
ZZUMOMHAOWBYQO-OVCLIPMQSA-N
Compound name
1-amino-3-[(E)-(1-benzylimidazol-2-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.10007 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.10735 158.7
[M+Na]+ 297.08929 165.2
[M-H]- 273.09279 164.1
[M+NH4]+ 292.13389 173.8
[M+K]+ 313.06323 160.3
[M+H-H2O]+ 257.09733 149.3
[M+HCOO]- 319.09827 181.2
[M+CH3COO]- 333.11392 205.2
[M+Na-2H]- 295.07474 162.7
[M]+ 274.09952 157.5
[M]- 274.10062 157.5
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.