CID 3007925

Schembl6750059

Structural Information

Molecular Formula
C20H22N6S
SMILES
CC1=C(C=CC(=C1)N=C(N)N)C2=CC=C(S2)C3=C(C=C(C=C3)N=C(N)N)C
InChI
InChI=1S/C20H22N6S/c1-11-9-13(25-19(21)22)3-5-15(11)17-7-8-18(27-17)16-6-4-14(10-12(16)2)26-20(23)24/h3-10H,1-2H3,(H4,21,22,25)(H4,23,24,26)
InChIKey
RGEKQCLJQHCVQH-UHFFFAOYSA-N
Compound name
2-[4-[5-[4-(diaminomethylideneamino)-2-methylphenyl]thiophen-2-yl]-3-methylphenyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

378.16266 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.16994 190.0
[M+Na]+ 401.15188 195.8
[M-H]- 377.15538 201.0
[M+NH4]+ 396.19648 202.8
[M+K]+ 417.12582 189.8
[M+H-H2O]+ 361.15992 180.3
[M+HCOO]- 423.16086 213.7
[M+CH3COO]- 437.17651 237.4
[M+Na-2H]- 399.13733 187.6
[M]+ 378.16211 186.9
[M]- 378.16321 186.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe