CID 3037955

4922-56-9

Structural Information

Molecular Formula
C11H13N5OS
SMILES
CCNC(=O)NC1=CC=C(C=C1)C2=NC(=S)NN2
InChI
InChI=1S/C11H13N5OS/c1-2-12-10(17)13-8-5-3-7(4-6-8)9-14-11(18)16-15-9/h3-6H,2H2,1H3,(H2,12,13,17)(H2,14,15,16,18)
InChIKey
GBHVXQDHKMTGLJ-UHFFFAOYSA-N
Compound name
1-ethyl-3-[4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.08408 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.09136 157.4
[M+Na]+ 286.07330 165.4
[M-H]- 262.07680 158.4
[M+NH4]+ 281.11790 170.6
[M+K]+ 302.04724 158.9
[M+H-H2O]+ 246.08134 149.2
[M+HCOO]- 308.08228 173.3
[M+CH3COO]- 322.09793 192.3
[M+Na-2H]- 284.05875 159.3
[M]+ 263.08353 155.0
[M]- 263.08463 155.0
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.