CID 10322464

92715-91-8

Structural Information

Molecular Formula
C16H24N8S
SMILES
CN1C(=NC(=N1)N)NCCSCC2=CC3=C(C=C2)N=C(N3)CN(C)C
InChI
InChI=1S/C16H24N8S/c1-23(2)9-14-19-12-5-4-11(8-13(12)20-14)10-25-7-6-18-16-21-15(17)22-24(16)3/h4-5,8H,6-7,9-10H2,1-3H3,(H,19,20)(H3,17,18,21,22)
InChIKey
MIVHBVKIBUPNQK-UHFFFAOYSA-N
Compound name
5-N-[2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.18448 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.19176 181.7
[M+Na]+ 383.17370 191.3
[M-H]- 359.17720 184.6
[M+NH4]+ 378.21830 192.9
[M+K]+ 399.14764 185.4
[M+H-H2O]+ 343.18174 172.5
[M+HCOO]- 405.18268 198.6
[M+CH3COO]- 419.19833 191.3
[M+Na-2H]- 381.15915 182.3
[M]+ 360.18393 186.7
[M]- 360.18503 186.7
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.